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Showing structure for T3D0911: 4-Ethylthiophenyl methylcarbamate
167753 -OEChem-10171907373D 27 27 0 0 0 0 0 0 0999 V2000 3.5842 -0.5975 -0.7822 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 0.2384 0.9269 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7181 -0.2398 -1.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2687 0.2765 0.4029 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8962 -0.3469 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 0.0465 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3225 0.9217 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1485 -1.4190 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 1.1184 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 -1.2223 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4787 0.5254 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9698 0.4685 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9969 0.0618 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4633 0.1683 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 1.7704 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5785 -2.4149 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 2.1089 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 -2.0614 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1259 1.5510 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2798 0.2386 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3701 -0.5381 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2031 0.7754 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4989 1.1476 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3706 0.5232 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2263 -0.1020 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9777 1.1321 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1063 -0.5948 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 13 2 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 24 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 167753 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 73 45 87 82 84 71 28 20 66 25 50 88 22 69 63 85 44 31 78 70 27 14 57 19 52 64 40 55 86 54 90 10 43 51 83 3 39 46 68 24 49 23 75 76 8 89 26 33 47 32 61 12 79 34 77 80 30 58 37 16 42 11 9 65 6 91 35 15 36 60 48 67 53 41 18 17 62 21 72 2 74 59 38 7 81 56 29 13 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.33 10 -0.15 11 0.23 13 0.78 14 0.3 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.23 24 0.37 3 -0.57 4 -0.73 5 0.1 6 0.08 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 12 hydrophobe 1 3 acceptor 1 4 donor 6 5 6 7 8 9 10 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> 2 > <PUBCHEM_CONFORMER_ID> 00028F4900000001 > <PUBCHEM_MMFF94_ENERGY> 31.8197 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11401426 45 18408886243561554628 12236239 1 17988926648046249947 12251169 10 9943801188653796445 124424 183 16443068313407872248 12714333 28 18408039602597155053 12815109 37 18343301470281752996 13533116 47 18114738236449151970 13760787 19 15841550764891319806 14123238 8 17704072893319811981 14251718 22 16774076284570389389 14911166 2 18335145292979353446 14943859 89 15719114673102297729 15048467 5 16559033783272340312 16945 1 18261128356520423554 17834072 33 17060615611733170972 17834076 25 18342457049846944352 187816 3 18343022198528202864 19026448 5 16630256800998725602 200 152 17846779598241831577 20645477 70 17845379864659382702 23402539 116 16008746935617874783 23402655 69 18335133143102455157 23557571 272 15410625761186847984 23559900 14 16343695560960382946 366044 4 18334858329134938242 4072396 5 17968085409510648026 42 15 12540698115172861570 42788 4 17989207044775276688 69090 78 18202002136096226910 > <PUBCHEM_SHAPE_MULTIPOLES> 275.24 10.95 1.11 0.89 0.48 0.19 0.09 -2.07 0.95 0.48 -0.06 -0.17 0.06 0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 541.888 > <PUBCHEM_SHAPE_VOLUME> 165.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0911: 4-Ethylthiophenyl methylcarbamate