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Showing structure for CHEM041108: 4,7,10,13,16-Docosapentaenoic acid
5282848 -OEChem-10101912313D 58 57 0 0 0 0 0 0 0999 V2000 -0.0202 1.0634 2.5819 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 1.9245 0.5369 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0887 2.4262 -1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1711 1.3757 -2.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2746 1.8213 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9852 1.9910 -2.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8680 0.9829 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 0.9572 -3.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1441 -0.3255 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7136 -1.1807 1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 -2.3034 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6624 -3.6561 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5553 -2.5355 1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0247 2.8520 1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 -2.9897 -1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3392 -0.0435 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5466 -3.1468 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8342 -3.4614 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 2.6204 2.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 1.5665 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7219 1.2327 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 -2.1348 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3462 -0.8975 -1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 1.8611 1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5029 3.0571 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 3.0861 -2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7538 0.7564 -2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 0.7049 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9089 2.6370 -0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8904 1.2409 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3582 2.6487 -3.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4080 2.6198 -2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 1.4804 1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 0.3014 -2.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 1.4501 -4.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5865 0.3363 -4.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7098 -0.8157 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2104 -0.5777 2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6061 -1.6071 2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 -3.0037 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -4.2119 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 -4.3653 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 -1.8442 2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7707 3.3838 2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7778 3.5062 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 -2.4636 -2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 -3.8754 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7949 -0.5984 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1556 0.2074 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 -2.4899 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 -4.1216 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0435 2.0562 3.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3483 3.5791 2.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0122 0.8865 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3447 1.9192 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8876 -0.4715 -2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4815 -2.5663 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 0.5682 2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 58 1 0 0 0 0 2 24 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 6 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 2 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 2 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 24 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 2 0 0 0 0 22 57 1 0 0 0 0 23 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5282848 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 36 91 18 20 120 45 76 121 50 101 61 83 2 15 122 85 41 25 12 110 26 10 63 46 37 38 99 113 90 65 98 80 107 102 60 24 52 7 77 59 92 68 66 70 4 72 53 48 105 111 87 16 106 32 94 55 117 78 22 13 100 89 82 23 29 64 116 9 109 79 74 34 114 30 95 5 75 56 8 97 69 17 33 115 62 49 73 86 96 19 3 104 54 81 58 84 43 103 67 47 51 119 44 31 88 11 93 108 42 28 35 57 39 112 40 71 118 21 14 6 27 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.65 10 0.28 11 -0.29 12 0.28 13 -0.29 14 0.14 15 0.28 16 0.28 17 -0.29 18 -0.29 19 0.06 2 -0.57 20 -0.29 21 -0.29 22 -0.29 23 -0.29 24 0.66 33 0.15 37 0.15 40 0.15 43 0.15 5 0.14 50 0.15 51 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.5 7 -0.29 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 8 hydrophobe 3 1 2 24 anion 5 3 4 5 6 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 5 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00509C2000000001 > <PUBCHEM_MMFF94_ENERGY> 3.741 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.43 > <PUBCHEM_SHAPE_FINGERPRINT> 12100795 323 17836927072177253664 13402501 40 18339370741755599330 13422730 73 18054755508533531053 13615921 28 17841169756809771518 13642711 20 18059868250514290134 14251757 17 18339367374537844441 144659 39 18194093409261367320 16067690 210 16661229008175744988 17921350 177 18265034981579622456 23598288 3 16082464748916029077 35225 105 17250558521964595846 3524813 1 18336276677480831407 4742675 86 17267481221465574940 508706 21 18336547234708626555 > <PUBCHEM_SHAPE_MULTIPOLES> 482.17 8.05 5.12 3.28 1.52 3.73 -1.49 -2.77 0.3 -0.71 0.74 0.04 -2.18 4.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 908.608 > <PUBCHEM_SHAPE_VOLUME> 296 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM041108: 4,7,10,13,16-Docosapentaenoic acid
