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Showing structure for CHEM045422: dibutyl methylenedithiodi(acetate)
84361 -OEChem-10101916243D 43 42 0 0 0 0 0 0 0999 V2000 -3.8383 1.7920 0.0548 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4022 3.5118 0.2053 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 -1.9861 0.5382 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0440 1.7392 0.4094 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8322 -0.7101 -1.3665 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9673 2.5569 -1.4564 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7881 -2.7068 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8911 0.2029 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 -3.7448 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8663 -0.6233 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2367 -2.9930 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 0.9767 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6097 -3.4312 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8644 -1.3606 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2863 -0.8796 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 2.4926 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1738 0.0753 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2847 3.2226 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0907 1.8656 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6882 -2.6804 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5087 -1.7046 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 0.9065 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 -0.4466 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0917 -4.7407 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0443 -3.7760 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 -1.3496 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4120 0.0297 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3754 -3.0676 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 -3.9518 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 1.6568 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 0.2826 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7686 -3.4179 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 -4.1881 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9019 -2.4559 -0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3532 -2.0467 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5526 -1.9462 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4563 -0.6588 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2161 -0.1668 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0146 -0.0296 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 2.6622 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 4.1864 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 1.1318 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0109 1.6556 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 5 15 2 0 0 0 0 6 16 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 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 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 84361 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 1 63 19 73 65 17 30 22 75 57 23 38 50 71 74 58 25 44 49 66 53 29 70 10 72 69 68 77 35 34 45 55 36 24 48 37 33 67 31 78 42 13 27 15 5 43 60 21 20 9 80 79 26 46 54 61 28 18 39 6 64 7 59 62 16 32 12 56 52 2 40 51 8 76 4 14 47 41 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.46 11 0.28 12 0.28 15 0.66 16 0.66 17 0.29 18 0.29 19 0.46 2 -0.46 3 -0.43 4 -0.43 5 -0.57 6 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 13 hydrophobe 1 14 hydrophobe 1 5 acceptor 1 6 acceptor 5 1 2 17 18 19 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0001498900000003 > <PUBCHEM_MMFF94_ENERGY> 13.2948 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 12038231 1 17762340210500643259 12539773 59 17704357658647809267 13122387 1 17690845553626134755 14251705 54 16033237801312405537 14251757 5 18265070174641736028 14647877 51 17838056997059867918 14916288 52 17979076307819332097 14940714 1 9057009884585170507 16719943 64 18337389344846493418 17859628 97 18410014308601633985 17977361 122 18410854356495841445 19930381 70 17114097223235052459 20765182 5 18410571756691425362 21673915 165 18268430127525715360 238918 7 18130503021114711438 338550 245 18191876617688992926 6433294 58 17763184631515583590 > <PUBCHEM_SHAPE_MULTIPOLES> 375.23 9.4 5.76 0.91 10.45 1.82 0.17 1.38 -0.81 -1.55 -0.14 -0.07 -0.25 -0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 674.767 > <PUBCHEM_SHAPE_VOLUME> 241.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045422: dibutyl methylenedithiodi(acetate)
