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Showing structure for CHEM005402: DIMETHYLBENZYL CARBINYL HEXANOATE
71587848 -OEChem-09042104243D 42 42 0 0 0 0 0 0 0999 V2000 0.6026 -1.3746 0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1276 0.7577 0.7303 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7753 -1.1382 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2877 0.0224 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5484 -2.4158 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 -0.8524 1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8776 0.3832 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7560 0.3495 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8509 -0.7279 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2925 -0.0390 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4485 -0.3318 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2900 1.1027 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6987 -0.2842 -1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 1.2852 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6878 0.7043 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0534 0.0179 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5224 1.5873 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4653 0.9536 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0836 -0.2144 -1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7464 0.9604 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0905 -3.2800 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5976 -2.3804 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4963 -2.6267 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9372 -0.9737 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 -1.5431 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6051 0.1607 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8748 0.6806 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 1.2698 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8309 -1.0011 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1358 -1.6085 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -0.9081 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2910 -0.3483 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3169 1.3948 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9692 1.9813 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3927 -1.0104 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 1.7886 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7005 0.4395 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3850 1.5343 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0522 -0.1545 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7873 -0.4744 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8431 2.3163 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5199 1.1892 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 11 1 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 6 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71587848 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 81 84 10 53 70 2 94 80 114 12 112 35 113 90 63 50 91 15 98 67 111 20 11 71 18 21 9 93 65 36 72 61 32 79 46 42 4 105 86 24 88 25 44 16 99 108 97 103 57 68 77 104 39 60 55 87 23 47 28 101 85 73 100 19 51 49 66 110 40 27 29 64 54 13 92 48 58 34 5 22 41 6 82 30 69 106 33 95 14 59 3 116 89 76 107 75 83 62 96 109 26 115 38 45 17 31 8 37 7 56 43 78 74 102 52 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.43 11 0.66 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 3 0.28 35 0.15 36 0.15 4 0.14 40 0.15 41 0.15 42 0.15 8 -0.14 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 15 hydrophobe 1 2 acceptor 3 3 5 6 hydrophobe 4 7 9 10 12 hydrophobe 6 8 13 14 16 17 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> 0444580800000001 > <PUBCHEM_MMFF94_ENERGY> 37.3164 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 15502378946153051428 10014705 185 18261113015034372770 106641 1 17458352953035321241 10730089 173 18059857246533861656 11089746 13 18412824707762080784 11315181 36 18336549412778953604 11524674 6 14707208825098694680 12507557 5 16660368073639526229 12596602 18 13406795536797457732 12670543 26 17775007869338635582 13288520 33 10231756686613708087 13533116 47 18261385591366692170 13631057 29 17969221304149994563 13668630 136 14979960289692477060 13964095 4 14692576494291109577 14251752 14 17346599643249226436 14251764 18 18113896079092641442 15048467 5 18333449846455602268 15183329 4 18273215270949474038 15716309 27 8862946070194253212 167882 2 18199473164774073182 17780758 139 12035450545062803997 18006028 8 9007056855359061347 18222031 100 12463567362227448170 18335252 98 18412269458453341347 187816 3 16845572015260704739 19784866 240 13470689269366637490 200 152 12103845648461835434 20281389 69 17894625959986431276 204376 136 17603587404998232787 20621476 66 18408327674702102876 20645477 56 18260828211236546134 21150785 3 16487254396458526116 21267235 1 10663814200464930845 22224240 67 13984663667867840952 2297311 6 16558746819833911737 23035841 295 10592043561829579468 23175994 123 13686288098364275499 23198884 109 18272653445908329692 23402539 116 18272928314982817533 23402655 69 18059572443231387373 23536379 177 17703508818295962308 23559900 14 14189277297456078706 23622692 88 15791735213194539574 2767999 5 18259982678421311700 2838139 119 18408039619803911348 2916195 48 18113615685825391988 293599 30 18409449176482851808 300161 21 17967809475474291658 351380 3 10807933760770170724 3545911 37 18334013900257673662 59755656 215 10303823077103984460 59755656 520 18187079559424945018 > <PUBCHEM_SHAPE_MULTIPOLES> 358.69 15.85 1.6 1.08 26.64 0.57 -0.2 -8.5 4.03 -0.99 -0.23 -0.86 0.09 -0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 716.321 > <PUBCHEM_SHAPE_VOLUME> 211.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM005402: DIMETHYLBENZYL CARBINYL HEXANOATE
