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Showing structure for CHEM019567: Salicylic acid p-tolyl ester
69091 -OEChem-10091914163D 29 30 0 0 0 0 0 0 0999 V2000 0.2086 0.6735 0.3694 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 -2.2744 -0.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -1.2467 -0.8991 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2817 -0.0379 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 0.4342 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 0.0462 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6234 0.7476 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5714 -0.5842 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 0.9867 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 -0.3451 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9631 -0.9657 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 -0.2676 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 1.3797 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7451 -0.2930 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3105 -0.6440 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7390 1.7013 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6985 0.6896 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1661 1.1805 -1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 -1.1962 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 1.5988 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 -0.7694 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6711 2.1926 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 0.4804 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0144 -1.2704 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0537 -0.2954 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0690 -1.4218 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0417 2.7397 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7477 0.9403 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4027 -2.8285 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 29 1 0 0 0 0 3 12 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 69091 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 42 40 45 43 12 34 4 39 9 28 7 29 21 38 2 36 10 3 31 18 41 19 5 25 44 8 37 6 24 22 35 13 23 16 17 26 20 27 11 14 15 32 33 30 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.23 10 -0.15 11 0.08 12 0.63 13 -0.15 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.57 4 -0.14 5 0.08 6 0.09 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 donor 1 3 acceptor 6 4 5 7 8 9 10 rings 6 6 11 13 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 4 > <PUBCHEM_CONFORMER_ID> 00010DE300000001 > <PUBCHEM_MMFF94_ENERGY> 56.1349 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18336266833363203995 11796584 16 18060423478654778238 12107183 9 17539398830574737176 12236239 1 18259705592848299872 12251169 10 18334293158667327613 12346177 29 17346307250138816407 124424 183 17346596374288549160 12670546 56 18333725840468623620 128620 24 11891333140657040970 13167823 11 18259704510147243802 13675066 3 17988639714065963758 13760787 19 18333730212819125554 14386348 63 17132119047910975828 15042514 8 18268994370523619751 15375358 24 16988843877970622100 17804303 29 18271805756903422529 17834072 33 18113902684361887492 1813 80 16950852397067511326 18186145 218 17167858694899496536 19050596 39 18113616798190019848 19422 9 18259703427942020678 19489759 90 17988922254226238353 200 152 17458341944242870073 20233049 118 18273213088837452344 20279233 1 16774081777765008828 20281475 54 18186791491810351386 20645477 70 15068888734233070224 20681677 155 18407477765035066898 21033648 29 16773501197049965784 21267235 1 18334021600559178379 22646028 1 18259701211538474864 2297311 6 18272661142273654101 23175994 123 16845296055111621505 23402539 116 18131345302254464077 23402655 69 17676201338781666812 23557571 272 18059861619232685568 23559900 14 18131912672346307432 26918003 58 14980237357515633950 300161 21 18187638111505538680 3545911 37 18341614789200476013 42 15 18409446977433183520 4214541 1 18409730659817583341 474 4 17314800817639148508 5104073 3 18337110163192246496 542803 24 17967535670591824732 559249 180 18336824191479799594 573450 72 18408878538337549779 58051976 100 18335139816674569991 69090 78 14979951475775948821 77779 3 18333452053551762600 8272917 22 17968658203107352458 > <PUBCHEM_SHAPE_MULTIPOLES> 332.24 11.01 1.47 0.91 4.24 0.22 -0.07 -0.31 -0.34 -1.5 0.14 0.64 0.04 -0.75 > <PUBCHEM_SHAPE_SELFOVERLAP> 719.673 > <PUBCHEM_SHAPE_VOLUME> 179.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019567: Salicylic acid p-tolyl ester
