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Showing structure for BMDB0096060 (N-Undecanoylglycine)
454092 -OEChem-09042100463D 42 41 0 0 0 0 0 0 0999 V2000 3.2875 0.4659 1.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7128 -1.5626 -0.3668 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5917 -0.6501 0.5191 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4485 0.7074 -0.6382 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0316 -0.0441 -0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7203 0.0481 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 -0.1163 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4855 0.1951 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5854 -0.1483 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7959 0.2695 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8264 -0.1461 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1385 -0.1901 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 0.4522 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3768 -0.1157 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 0.5417 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7782 0.8141 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4632 -0.5206 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 -0.9268 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1155 0.8307 -1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7727 0.9049 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6149 -0.8483 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 0.7517 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2076 -1.0078 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4257 -0.6558 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 1.1013 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6258 0.7205 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6001 -1.0404 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 -0.6446 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 1.1024 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7853 -1.0065 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8131 0.7537 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1633 0.6442 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1763 -1.1128 -0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 -0.3904 -1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9584 1.3697 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4059 -0.9541 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3915 0.8156 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2824 -0.1527 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 0.7374 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7183 1.2824 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3649 1.4373 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -2.4187 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 17 1 0 0 0 0 2 42 1 0 0 0 0 3 17 2 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 454092 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 121 152 184 164 30 47 112 32 149 57 197 26 126 108 160 148 204 150 62 173 33 102 72 18 36 172 166 22 12 211 187 201 212 157 94 58 90 3 207 116 209 91 17 109 165 44 167 24 42 68 188 181 87 98 140 158 100 25 97 198 110 82 128 4 37 202 154 28 21 65 190 86 206 34 163 85 210 196 178 138 179 159 183 129 195 143 40 15 139 48 117 147 60 113 46 84 125 39 170 53 111 56 8 99 205 54 88 193 64 43 55 31 162 145 185 67 174 13 168 127 96 144 136 194 146 124 66 135 191 49 29 19 41 50 132 171 137 192 177 14 59 114 5 151 7 186 70 71 189 89 134 27 23 105 52 118 73 38 74 101 93 123 103 75 180 20 115 203 120 10 16 175 79 81 9 76 208 2 35 61 156 107 51 63 176 199 142 133 182 92 153 45 141 83 130 69 80 106 200 122 77 169 104 119 213 95 131 155 6 78 161 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.57 13 0.06 15 0.57 16 0.36 17 0.66 2 -0.65 3 -0.57 39 0.37 4 -0.73 42 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 3 2 3 17 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0006EDCC00000001 > <PUBCHEM_MMFF94_ENERGY> 5.8645 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.505 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 9583518733945911823 11638347 137 18202567263160392807 12091667 2 18202284715580814709 13533116 47 18131350769748123911 13885169 127 18260266322694149397 14123256 10 15068621586739717966 14251764 18 17489591156068841497 14251764 46 18334013895313866331 14729087 3 14692577594303767483 155225 1 10231745701100812602 17834076 25 18342176678655742837 18006028 8 18114180839550756045 20281389 69 17703789228026228041 20621476 8 17530962484624833511 21095086 128 17967812756586868675 21150785 3 11891333154011395591 21267235 1 16950565480477889325 21315763 28 18335421283847608925 22224240 67 13254796837254419405 23035841 295 18114180843555306347 23521765 1 18413952793669906157 246663 6 17240485806196417771 28498 318 18335700525013726495 33532 11 18334855000219097435 33684 2 18410573985156725889 4325135 7 12757150173166533338 59682541 35 14405178491338822247 59755656 520 18201431506984218359 8209 1 12685090393707358085 > <PUBCHEM_SHAPE_MULTIPOLES> 327.26 28.18 0.87 0.85 28.09 0.01 0 -5.67 0.79 -0.81 0.04 -0.57 -0.1 0.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 605.536 > <PUBCHEM_SHAPE_VOLUME> 205.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096060 (N-Undecanoylglycine)
