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Showing structure for CHEM010375: Peroxydicarbonic acid, bis[4-(1,1-dimethylethyl)cyclohexyl] ester
84964 -OEChem-10101916243D 66 67 0 0 0 0 0 0 0999 V2000 2.7344 0.7611 0.6621 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 0.7610 -0.6606 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5489 0.9920 0.4827 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5428 0.9925 -0.4845 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7804 0.5968 -1.4295 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7744 0.5950 1.4273 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7796 -0.4916 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7814 -0.4909 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1863 -0.7493 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1881 -0.7488 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4772 1.0131 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7348 -1.2461 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4785 1.0138 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7367 -1.2466 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0565 1.2921 0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -0.9606 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0579 1.2929 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3181 -0.9610 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0211 0.5376 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0226 0.5371 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2186 -0.0191 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2938 -0.2335 -1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4824 -2.2584 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2202 -0.0172 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2953 -0.2347 1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4847 -2.2578 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 0.7655 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6903 0.7652 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7150 -0.8640 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7169 -0.8622 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1565 1.5454 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5716 1.4708 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7705 -0.9668 -1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8835 -2.3289 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 1.5471 -1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5729 1.4704 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7722 -0.9683 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8858 -2.3292 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9593 1.0118 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8496 2.3686 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5928 -1.4743 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1713 -1.3848 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8505 2.3694 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9608 1.0138 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5947 -1.4756 0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1734 -1.3840 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0692 0.9384 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0691 0.9365 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2377 -0.3255 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0764 -0.2498 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1863 1.0677 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3084 -0.4242 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6275 -0.7422 -2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1500 0.8455 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5397 -2.4489 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 -2.6927 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9110 -2.8121 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2394 -0.3237 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0781 -0.2468 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1876 1.0694 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3099 -0.4256 1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6291 -0.7444 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1512 0.8441 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5419 -2.4481 0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2755 -2.6908 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9134 -2.8126 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 27 1 0 0 0 0 2 20 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 27 2 0 0 0 0 6 28 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 30 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 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 84964 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 24 17 15 3 16 2 30 20 14 5 21 12 25 34 31 28 22 10 6 7 4 26 23 27 19 32 11 9 13 29 33 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.43 19 0.28 2 -0.43 20 0.28 27 0.87 28 0.87 3 -0.15 4 -0.15 5 -0.57 6 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 4 10 24 25 26 hydrophobe 4 9 21 22 23 hydrophobe 6 7 11 12 15 16 19 rings 6 8 13 14 17 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <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> 00014BE400000001 > <PUBCHEM_MMFF94_ENERGY> 70.6026 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.298 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 11600006548214289957 10299344 5 18410576188469693477 106641 1 17560798840819924672 10670039 82 14129332980060903503 10883706 142 10879994649290627148 11135609 127 16009043826049577478 11135926 11 16559027165113191069 11463208 3 18410858758664175455 11607047 141 12031515342657275892 11638347 137 18201720648118400782 12082328 90 18335135350051189221 12089408 11 16515401850573328884 12539745 222 18060140908456210545 12643181 29 18334013926233901083 13553643 46 12247679357367170074 13668630 136 18407758127340862958 13673619 4 18411134736082376940 13885169 127 18410854339965078561 14150022 121 14404915661142211987 14251764 18 16008745805677505121 14251764 46 18411417314864968104 14344974 52 14129351722828508574 14428016 86 8502659216015556928 15065858 18 18410569587104946529 15183329 4 15719390633425487297 15419008 91 18189875626074317020 15461852 350 18113057121107472133 15510794 2 18410853261104906246 155225 1 8790885185415148790 15690457 1 18413105069762006558 15716309 27 18059853991322846941 1577012 14 15647325295888949381 16120349 18 11674883307973834918 1754911 235 13117998907508818371 1818759 1 18410579487004966563 21150785 3 16153427250847164590 21267235 1 18410575084663566117 21315763 28 18410572889935375309 21360443 120 16515398556602530251 21360443 89 12894776096779753829 21362267 20 18413103987473725879 21362267 313 12750977493655786854 21792961 116 18202278070723595473 22224240 67 13902188187976395484 232437 2 18410855460128428130 23576562 1 14780128487518047175 246663 6 18410575084663117892 249057 3 15719398355750162339 3178227 256 17060336332238908144 395649 100 8934705683971251601 437795 83 12540959799837909711 54039377 194 18186805803379632423 5470011 282 16877949347597443630 5758199 1 13326856634267613949 5937810 71 11675142754364654015 59520757 100 16878233064499994650 59682541 35 16559028307205050266 6081469 158 18259702285870999884 636775 72 9439135256243457879 67123 10 18333731325790603140 9953998 17 12967125017436258701 > <PUBCHEM_SHAPE_MULTIPOLES> 541.01 37.47 1.61 1.09 0.08 0.65 0 14.86 0 0 0 0 -0.14 1.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 1091.415 > <PUBCHEM_SHAPE_VOLUME> 315 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM010375: Peroxydicarbonic acid, bis[4-(1,1-dimethylethyl)cyclohexyl] ester
