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Showing structure for CHEM044437: dibenzyldithiocarbamic acid
72684 -OEChem-10101915473D 33 34 0 0 0 0 0 0 0999 V2000 0.2161 -2.8203 -1.5252 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2295 -3.0225 1.3916 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -0.6194 0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7706 0.1761 1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 0.1881 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1538 0.4393 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1446 0.4400 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3912 1.5740 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4124 1.5626 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 -0.4548 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 -0.4528 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 -2.0278 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6746 1.8185 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7129 1.7966 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4609 -0.2105 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4554 -0.2190 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7093 0.9262 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7343 0.9057 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 1.1169 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 -0.3433 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2335 1.1394 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 -0.2947 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6025 2.2889 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6316 2.2729 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 -1.3390 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9579 -1.3286 -1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8692 2.7057 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9308 2.6739 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2673 -0.9039 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2513 -0.9115 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7089 1.1173 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7471 1.0884 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -4.0823 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 33 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 15 2 0 0 0 0 10 25 1 0 0 0 0 11 16 2 0 0 0 0 11 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 72684 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 20 52 33 19 37 43 58 44 21 51 15 41 18 25 49 17 57 50 47 35 36 62 40 7 55 26 54 11 42 38 60 31 64 14 34 53 23 65 59 30 48 13 16 22 29 10 32 6 61 27 46 28 2 45 4 39 5 3 56 24 9 12 63 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.32 10 -0.15 11 -0.15 12 0.58 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.38 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.66 30 0.15 31 0.15 32 0.15 33 0.18 4 0.44 5 0.44 6 -0.14 7 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 3 1 2 12 anion 6 6 8 10 13 15 17 rings 6 7 9 11 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 00011BEC00000001 > <PUBCHEM_MMFF94_ENERGY> 56.9734 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10646746 165 18261393321258129380 10871710 139 16823631565566209245 10922049 32 18410856563940239510 11370993 70 18410291414958235938 12077114 3 18336551615706695506 12119455 92 18410288107933580012 121448 382 18338227280286827723 12403259 415 18410864260521802832 12500047 106 18336828697232477746 12592029 89 18334295331657341178 12596602 18 15792022211119670416 12670546 56 15285357340287242724 12788726 201 17100890890357938594 13464514 151 18121503444962410993 13583140 156 18260833743122749482 14178000 22 18334850645243227795 14251751 93 18341607140133111247 14251764 3 18410576184174908069 1813 80 12396580676613517490 18186145 218 18130236994507103396 192875 21 17346601855083816976 200 152 17418375774757872265 20197701 30 18410848863069379902 204376 136 18272934946343575407 20567600 347 18186804651901629691 20645477 56 18340203115403241440 20645477 70 18201158741493944598 21033648 29 18410845581946851536 212916 134 18262503871305018072 21524375 3 18411141337457166710 22393880 68 18265052440463535351 23227448 37 18125154089844212580 23402539 116 18411411843235064213 23557571 272 18041013817074200861 23558518 356 17683800287269618160 23559900 14 18272655658301718802 238078 22 10952048987268512972 351380 180 18410571790481626920 4340502 62 18335991900417782947 474229 33 18340768242947195359 5104073 3 18115875096990968073 58051976 378 18408323259733756775 59755656 215 18335707087571001423 6138700 20 18194688064737596646 633830 44 17560538217155295789 69090 78 18272088339754855110 7364860 26 18120090581184506539 81228 2 17834099123954586275 81539 233 18335421214452899015 84936 182 18193837037719485817 > <PUBCHEM_SHAPE_MULTIPOLES> 373.15 9.1 2.76 1.2 0.14 2.33 0.04 -5.63 0.06 -0.05 -0.05 -0.01 0.65 1.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 763.369 > <PUBCHEM_SHAPE_VOLUME> 216.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044437: dibenzyldithiocarbamic acid
