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Showing structure for CHEM009443: 1,2-Dibenzoyl-1-tert-butylhydrazine
86307 -OEChem-10091917043D 42 43 0 0 0 0 0 0 0999 V2000 -3.4685 0.5085 0.2822 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6541 0.8889 1.7291 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 1.1329 -0.2374 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 0.7690 -0.4977 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5088 2.5674 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 3.0556 1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 3.2605 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 2.8822 -1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2966 0.2203 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 -1.2114 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 0.6733 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2951 0.2649 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 -1.7943 1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0441 -1.9417 -1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1772 -3.1482 1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -3.2955 -1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3494 0.6673 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4772 -0.5039 -0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 -3.8987 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6433 0.2838 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 -0.8875 -1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -0.4935 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0044 2.6617 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 2.7692 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0991 4.1488 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 2.9376 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 3.1762 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 4.3400 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5441 2.4878 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6641 3.9651 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 2.4631 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2391 0.6158 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 -1.2170 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -1.4783 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 -3.6178 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -3.8799 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2021 1.2770 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6592 -0.8585 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 -4.9527 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4868 0.5912 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 -1.4993 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 -0.7934 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 86307 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 5 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.57 10 0.09 11 0.54 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 3 -0.36 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 5 0.3 9 0.54 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 4 donor 4 5 6 7 8 hydrophobe 6 10 13 14 15 16 19 rings 6 12 17 18 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0001512300000001 > <PUBCHEM_MMFF94_ENERGY> 76.206 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18131061662999117572 11370993 70 18193271889032835886 11582403 64 16116472613619839112 12173636 292 18193274079287360980 12363563 72 18049159161899997830 12500047 106 18337952273561980812 12553582 1 18049737504915760526 12788726 201 18336254721533732682 13140716 1 18194125333093524569 13681431 1 17688026830877025421 14081887 123 18339909511575647450 14251757 5 18262530280953348110 15463212 79 18187360979104709408 16752209 62 18189318131050192149 167882 2 17469310444835176365 17357779 13 17985530376518213918 18785283 64 16536810136250981465 19591789 44 18123474882116651019 20510252 161 18341329985698483929 20600515 1 17614795946580089953 20693207 138 17988096521431447174 21452121 199 17905885130241255664 23557571 272 18340197596518024088 23559900 14 18200030613496094102 23598288 3 17895778255886302188 23728640 28 18408323271975567802 3298306 158 17833832668657955534 5262128 65 17759233394436331931 5364581 5 18198042872577628928 559249 180 18118119165985209394 7364860 26 17257935325821643131 81228 2 18410572924410736209 8809292 202 18342740723794247530 90525 40 18116433639564046897 9709674 26 18272370880289591782 > <PUBCHEM_SHAPE_MULTIPOLES> 431.05 6.68 4.6 1.37 10.26 0.95 -0.08 0.34 0.66 -5.53 0.38 0 0.12 0.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 918.671 > <PUBCHEM_SHAPE_VOLUME> 239.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009443: 1,2-Dibenzoyl-1-tert-butylhydrazine
