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Showing structure for FDB013123 (Hexyl propionate)
88454 -OEChem-09042106203D 29 28 0 0 0 0 0 0 0999 V2000 1.5614 0.4583 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -1.3712 -0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 -0.4178 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3907 0.3935 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8339 0.4489 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6498 -0.4735 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4298 -0.4010 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9093 0.3746 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7838 -0.1618 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8735 0.8845 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2603 0.2654 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 -1.0859 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -1.0584 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3997 1.0766 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4055 1.0190 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 1.1076 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 1.1121 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6339 -1.1842 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6717 -1.0594 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4578 -1.0472 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4509 -1.0253 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7983 -0.2633 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9694 1.0792 0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9310 0.9455 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 1.5108 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7503 1.5054 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4162 -0.3585 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 1.0466 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4054 -0.3656 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 9 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 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 88454 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 29 62 122 54 93 89 18 126 81 137 57 46 60 133 121 10 12 50 103 68 105 109 116 123 77 132 9 140 6 75 69 97 111 13 51 96 55 49 59 7 33 64 104 79 108 88 107 25 131 39 91 2 99 120 136 128 61 76 115 71 4 106 110 24 70 95 119 22 134 52 37 36 43 117 90 45 138 5 84 73 20 63 100 114 101 113 16 30 135 14 42 11 124 78 139 80 65 53 3 67 92 26 125 112 31 40 32 44 15 56 17 129 28 58 87 35 21 8 19 23 85 47 127 41 98 82 72 118 66 48 74 38 83 27 34 86 94 102 130 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 10 0.06 2 -0.57 7 0.28 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 11 hydrophobe 1 2 acceptor 1 8 hydrophobe 4 3 4 5 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 0001598600000001 > <PUBCHEM_MMFF94_ENERGY> 0.3106 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18410575097547980801 114248 4 18334294275385139881 12815109 37 18411699893906827633 14123238 8 18333731325342054261 14251718 22 17917428761187588383 15242433 33 18343582949453360183 15242439 84 11959730477755622997 17834072 33 18272367620092792477 17834076 25 18410573993741411724 20279233 1 17821737130134781306 20645477 70 18340769226389497022 20719005 15 18410573998041647264 20767249 13 16153426155836238913 22485316 2 18409728469742984491 23402539 116 18260543446610247071 23402655 69 18342735196176476037 300161 21 18201711860451776399 366044 4 18260266360926933467 42788 4 18410292519197308677 449060 50 18335138713052526324 522135 26 18202565064405850654 59345606 91 18342457041177972985 8209 1 18412544318842214924 > <PUBCHEM_SHAPE_MULTIPOLES> 214.64 13.22 0.93 0.6 5.84 0.12 0 -1.43 -0.09 -0.44 0 0.04 -0.01 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 387.161 > <PUBCHEM_SHAPE_VOLUME> 138.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB013123 (Hexyl propionate)