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Showing structure for FDB009571 (2-Hexenyl octanoate)
5365136 -OEChem-09042104293D 42 41 0 0 0 0 0 0 0999 V2000 -1.4201 -0.6332 -0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 -2.2375 0.5517 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7371 -0.0917 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3487 0.4232 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8192 0.9457 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2704 -0.6297 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2097 0.4189 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 -0.1540 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2913 1.4342 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 -1.1531 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0441 0.2936 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5579 -1.4560 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2098 1.6463 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8026 -0.4088 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 -0.7473 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4808 2.3495 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7551 -0.3401 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9504 -1.0160 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1236 1.3363 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 0.6880 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6183 1.8645 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7866 1.2069 -1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5081 -1.5529 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2770 -0.8862 1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4080 -0.5086 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2562 0.1790 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 0.7788 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 0.0339 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2772 1.0374 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2932 1.6694 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1405 2.3646 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0259 0.4361 -1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9073 -0.3452 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 -1.6666 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4633 -2.4020 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2426 1.5116 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3477 2.2883 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7495 -0.6580 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8433 -0.5054 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3656 1.7494 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5802 3.3143 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4662 2.5330 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 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 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5365136 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 45 114 14 73 119 41 96 108 79 61 113 54 17 23 65 126 109 77 6 50 125 75 68 69 104 62 95 81 112 93 11 91 78 58 122 83 25 34 48 35 105 100 26 30 129 57 66 18 64 19 46 47 133 97 32 55 132 107 37 70 115 2 72 31 67 7 85 27 59 15 106 86 82 127 24 98 84 52 3 43 110 76 60 71 53 123 28 128 9 102 22 44 20 42 87 12 94 124 36 117 51 116 111 88 131 5 101 121 74 103 118 120 49 89 8 56 80 39 40 99 4 92 38 10 16 13 33 130 63 21 90 29 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.43 10 0.66 11 0.14 12 0.42 14 -0.29 15 -0.29 2 -0.57 38 0.15 39 0.15 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 16 hydrophobe 1 2 acceptor 1 9 hydrophobe 3 3 5 7 hydrophobe 3 4 6 8 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051DD9000000001 > <PUBCHEM_MMFF94_ENERGY> -0.2685 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.386 > <PUBCHEM_SHAPE_FINGERPRINT> 106641 1 18040440993344400745 10730089 173 18273496762826855985 117890 112 18413389852000516310 12091667 2 18342738559210189527 125118 31 18339642347847419272 13288520 33 9079117757075708099 13533116 47 18272647923324789794 13668630 136 9943808880460383720 14251764 18 18114177562073912530 14251764 46 18261391174428498567 14729087 3 18343581845514850753 15048467 5 18411136935110153703 155225 1 18341895161484311409 155225 5 18127695924742508393 15690457 1 8862941667330814648 15716309 27 12107788514296646387 15778101 99 18410856577342235979 1768 4 18270972242171956977 20281389 69 18261392222194680085 20526848 3 18410295796210064645 20621476 66 18407762542561942596 20621476 8 18342461426677075590 21095123 293 17821736035324926988 21130971 5 13541309820286008637 21130983 4 18114181965011165156 21150785 3 13039187009335945000 21304253 13 18335420209895204444 22224240 67 17167581600974304387 22288116 15 17417797475514203277 23035841 295 8286202755474944852 23402539 116 18271802475437755734 246663 6 12685089277026508264 28498 318 17989211430907544646 33532 11 9150907070450908780 465052 167 11314312736987996042 5385378 56 18040995099180094098 59567204 34 18342458127905633913 59682541 52 17274553018362828198 5969126 39 12607413173627338531 636775 72 18412544314664175833 > <PUBCHEM_SHAPE_MULTIPOLES> 317.53 24.63 1.9 0.68 13.28 0.35 0 19.95 0.85 -2.77 0.17 -0.13 -0.02 -0.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 582.113 > <PUBCHEM_SHAPE_VOLUME> 201.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB009571 (2-Hexenyl octanoate)
