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Showing structure for LMDB00940 (2-Hexenoylcarnitine)
53481638 -OEChem-09042100453D 41 40 0 1 0 0 0 0 0999 V2000 0.3344 -0.0772 -0.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0263 -3.9200 0.0696 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6467 -2.2318 -1.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 0.2923 1.9145 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 1.7694 -0.2836 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6843 0.2887 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5895 -0.2613 0.5479 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8155 2.3196 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 2.2210 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 2.3978 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 -1.7362 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8194 -2.7185 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 0.1931 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 0.3489 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3689 0.7885 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1062 0.6221 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4328 -0.2221 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7035 -0.0744 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 0.0437 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6688 -0.0979 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5916 0.2585 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7802 1.8843 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 2.0282 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 3.4093 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3715 3.2843 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2597 2.1011 1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9752 1.6404 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5698 3.4654 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7067 2.3096 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0335 1.9305 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6996 -1.8571 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 -2.0605 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8071 0.2298 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1687 0.6804 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7440 1.8076 -0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1961 0.7439 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0495 -1.2433 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6742 -0.0872 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5046 -0.2417 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4518 -0.8043 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1319 0.9262 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 3 12 2 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 11 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 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 M CHG 2 2 -1 5 1 M END > <PUBCHEM_COMPOUND_CID> 53481638 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 188 91 159 73 54 193 164 108 185 140 139 158 131 15 46 178 87 133 27 176 169 106 147 145 177 160 128 93 103 33 115 77 96 80 78 47 143 179 183 181 125 61 119 110 8 167 150 130 66 113 85 9 62 171 59 123 189 174 121 132 36 50 68 156 104 151 17 187 88 26 56 45 19 120 99 16 190 76 31 142 11 86 25 173 141 170 32 135 10 137 43 126 154 114 166 35 13 116 65 75 136 117 79 94 81 51 74 92 52 112 7 24 42 144 97 22 186 48 101 37 157 175 21 60 57 40 182 41 53 184 6 109 2 18 172 95 111 55 38 148 149 129 90 63 29 44 138 118 64 14 102 195 67 152 165 192 168 82 23 161 134 58 71 124 153 105 72 4 194 5 84 127 69 191 12 180 89 28 70 100 34 30 163 155 83 162 39 49 122 3 20 107 146 98 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 10 0.5 11 -0.11 12 0.91 13 0.71 14 -0.14 15 0.14 16 -0.29 2 -0.9 3 -0.9 33 0.15 36 0.15 4 -0.57 5 -1.01 6 0.5 7 0.28 8 0.5 9 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 2 3 12 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 033010A600000001 > <PUBCHEM_MMFF94_ENERGY> 41.1773 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.502 > <PUBCHEM_SHAPE_FINGERPRINT> 10693767 8 18129671794524161150 12616999 72 18343300379444326025 12730499 353 18336556001005389939 13533116 47 18341613690569796859 13836976 161 18412824694249392630 13955234 65 18412824672853781715 14178000 15 18196087746664251208 14863182 85 17560793295537740934 15477762 27 18339079263773753819 15502722 9 18410296895563177047 15842332 3 17772771393694118873 17844677 252 18263647273868502437 18186145 218 17676776349382992017 18915476 22 18263947521350627499 20281475 54 18059852827871824627 20369508 70 17823691976025977659 20388580 30 18270116782499864299 20645477 70 18335980887810295539 20671657 53 18050852117622129931 21054139 6 18128524063060753367 21521239 73 18060150833982583278 21524375 3 18189899893192530616 21618674 68 18187082836933320133 220451 1 18060419136864341167 22289505 5 18260258612763922037 2255824 54 18340210669818302239 23526113 38 17751090110810118098 23532345 1 18408326596770384409 23557571 272 17458340798098454429 23559900 14 18408039606897488331 23598291 2 18057620767158424929 3060560 45 18410579521849859076 312423 11 18058740096086980169 474 4 18115028622850108933 5281201 14 18262234405399888085 53777708 50 18270407062344154833 58051976 378 18411139147398288299 6025842 7 18410290311605354207 6327066 14 17972605660721873172 7164475 11 18269836407135294313 7364860 26 18341049627629041226 7615 1 17915750781932074105 81539 233 18334580173998875972 8272917 22 18410014325485876637 > <PUBCHEM_SHAPE_MULTIPOLES> 341.97 10.26 3.28 1.2 23.32 2.89 0.18 -3.32 -2.69 -5.65 -0.64 -0.54 -0.16 -0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 653.386 > <PUBCHEM_SHAPE_VOLUME> 210.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB00940 (2-Hexenoylcarnitine)
