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Showing structure for FDB012529 (2,3,4,5,6-Penta-O-acetyl-D-glucose)
2724702 -OEChem-09042106013D 49 49 0 1 0 0 0 0 0999 V2000 -0.0254 0.1830 1.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 -0.9627 -1.6372 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4544 1.9869 -0.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6685 -0.4764 0.7788 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 -2.0371 1.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5325 1.5404 -0.5203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5077 -2.4744 -2.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0968 3.8560 -0.1071 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9317 -1.1407 -1.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5387 -1.6071 3.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5094 0.3507 -0.6362 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 -0.2321 -0.9255 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3815 1.1085 -0.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4723 -1.0585 0.2634 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5658 0.9985 0.7242 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4481 -1.1147 1.4002 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9857 0.5747 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 -2.1724 -2.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0863 3.2419 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 -0.3844 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 -2.1857 2.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 -3.1064 -2.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 3.7783 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8132 1.3076 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5562 0.8019 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5664 -3.1806 1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2575 2.4052 -1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 -0.0044 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1390 1.5589 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 -2.0933 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 1.9731 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -1.4916 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0043 -0.4043 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5971 0.5097 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 -3.9334 -2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 -3.5034 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6765 -2.5873 -2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7450 4.7504 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 3.0974 2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0527 3.9062 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 1.0157 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2212 1.6711 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5986 0.5783 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3049 -3.3002 2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0774 -2.8208 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 -4.1490 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2790 2.2060 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2451 3.3600 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6034 2.4426 -2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 5 16 1 0 0 0 0 5 21 1 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 7 18 2 0 0 0 0 8 19 2 0 0 0 0 9 20 2 0 0 0 0 10 21 2 0 0 0 0 11 24 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 27 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2724702 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 101 114 25 19 37 133 136 30 11 86 149 10 167 152 61 55 116 130 16 36 118 18 166 132 77 148 94 23 153 48 98 115 142 145 88 92 124 106 154 17 47 155 5 126 151 69 68 163 129 6 105 21 134 38 139 13 100 93 31 109 50 160 73 54 4 91 127 135 147 97 156 85 35 75 108 144 79 34 113 32 123 76 120 165 72 49 42 67 52 39 57 14 74 65 63 89 104 122 9 159 90 110 107 40 29 131 95 24 87 8 58 138 60 70 15 117 43 150 45 81 99 20 80 164 102 51 143 82 22 3 141 26 140 111 128 103 28 146 66 84 33 96 157 121 112 41 137 46 83 125 27 44 161 7 162 78 119 62 64 59 2 158 53 56 71 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.56 10 -0.57 11 -0.57 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.66 19 0.66 2 -0.43 20 0.66 21 0.66 22 0.06 23 0.06 24 0.66 25 0.06 26 0.06 27 0.06 3 -0.43 4 -0.43 5 -0.43 6 -0.43 7 -0.57 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 0029935E00000001 > <PUBCHEM_MMFF94_ENERGY> 66.0797 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.532 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18267604436758378880 11578080 2 16807838013509796542 12293681 25 18266766622083732439 12788726 201 18193272984550176704 13149001 5 18334866017010282025 13583140 156 18336831999925444802 14787075 74 18260538992302061980 15219462 58 17751342105163211202 16945 1 18115603547414606896 17980427 26 17680670883502642337 20600515 1 17970937491065250748 21421861 104 17253145333802313945 229495 10 17837216243645629665 23419403 2 18265911326290057593 23559900 14 18260838051645067634 3380486 77 17823978918733341816 54040823 5 18266448811725044477 59554788 248 17986127411490234582 81228 2 17691152356183758648 > <PUBCHEM_SHAPE_MULTIPOLES> 491.08 6.05 4.49 2.45 0.4 2.12 -0.31 2.49 1.36 0.91 0.28 1.41 -2.4 2.84 > <PUBCHEM_SHAPE_SELFOVERLAP> 996.535 > <PUBCHEM_SHAPE_VOLUME> 279.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012529 (2,3,4,5,6-Penta-O-acetyl-D-glucose)
