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Showing structure for CHEM045185: diisopropylbenzene hydroperoxide
17764890 -OEChem-10101916123D 32 32 0 0 0 0 0 0 0999 V2000 2.5535 -0.0520 0.3101 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 -0.5436 -0.8045 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 0.2492 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 1.7337 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0905 -0.3085 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3012 0.5557 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 -0.5785 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 -1.6939 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 2.2309 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 2.2216 1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3068 0.4029 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0142 0.2681 -1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 -1.9640 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 -2.5216 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5488 2.3123 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 1.6223 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2316 -2.1544 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2832 2.0488 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 3.3163 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 1.7698 -2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 1.9200 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4127 1.8623 2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9738 3.3177 1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 -0.6116 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1495 1.0919 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 0.6287 1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4202 -0.7481 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 0.3981 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 0.9592 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0020 -2.6188 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -3.6003 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 0.2599 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17764890 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.08 13 -0.15 14 -0.15 17 0.15 2 -0.4 3 -0.14 30 0.15 31 0.15 32 0.4 4 0.14 5 -0.14 6 0.14 7 0.08 8 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 4 9 10 hydrophobe 3 6 11 12 hydrophobe 6 3 5 7 8 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 010F121A00000001 > <PUBCHEM_MMFF94_ENERGY> 47.2314 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 17616817630509337670 11680611 10 17607782191664972266 12423570 1 12233992735529329778 13132413 78 18198913504406585833 13140716 1 18337669844511752033 13380535 21 18048612695772056537 13380535 220 18263368160337541926 13380536 237 17908967043879813945 14617773 55 17697876964713502272 14817 1 9045758474971837689 15852999 172 17692491874767797433 16945 1 18335698317047004315 17775402 16 18191298286761215958 193761 8 18049726522552288362 20082192 1 17682096005201605725 20511035 2 18196932390663939478 20588541 1 18409732815833228162 21501502 16 18121505922889236078 2334 1 18049438446157829859 23402539 116 18270397175334597318 23419403 2 13029312638550799658 23493267 7 17386570124496501448 23559900 14 18054524757997267076 25 1 18262509278790019821 2748010 2 18192989550503928255 3060560 45 18267280111177364599 353137 74 18192438459219104798 4369600 1 18271239426541746226 5084963 1 18338509867448597255 5255222 1 18335696156968767159 528886 8 18410009909932637122 53812653 166 18411695508539477418 63268167 104 18268418062783310803 81228 2 16896793567857977611 > <PUBCHEM_SHAPE_MULTIPOLES> 276.37 4.04 2.63 1.13 1.32 0.26 -0.07 -0.4 -0.56 -1.05 0.21 0.29 -0.57 0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 562.31 > <PUBCHEM_SHAPE_VOLUME> 163.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045185: diisopropylbenzene hydroperoxide
