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Showing structure for CHEM043678: 2-(2,2-Dimethylpropyl)-4,4-dimethylpentanoic acid
222593 -OEChem-10101915133D 38 37 0 0 0 0 0 0 0999 V2000 -0.1051 -1.7212 -1.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1141 -1.8500 1.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 0.3451 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 0.4154 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 0.4600 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 0.8757 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 0.9053 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 0.9245 1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8687 0.9942 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -1.1186 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7145 1.5085 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 -0.9029 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 0.3390 1.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0641 -1.1751 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 0.6749 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 1.9739 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 0.5922 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1944 2.0006 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 0.6738 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0007 0.4604 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6174 2.0110 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7312 0.6955 1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8236 0.7036 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8293 2.0890 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8679 0.6422 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4828 -1.5642 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2473 -1.5806 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8308 -1.4143 0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8591 1.6408 -1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 2.4829 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6766 1.2124 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -1.7452 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1172 -1.0997 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 -0.9280 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4317 0.2139 1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0168 1.2508 1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8657 -0.5178 1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1688 -2.6995 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 38 1 0 0 0 0 2 14 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 222593 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.65 14 0.66 2 -0.57 3 0.06 38 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 3 1 2 14 anion 4 4 8 9 10 hydrophobe 4 5 11 12 13 hydrophobe 5 3 4 5 6 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0003658100000001 > <PUBCHEM_MMFF94_ENERGY> 47.9205 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.507 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18114185207004851749 11132069 177 18410567379576353801 11543360 7 15625928885174053565 12491281 212 17989218031090604027 12932764 1 18130788975066558492 13538477 17 17677046979356069218 13571099 22 18340769252000531964 14144814 61 18261392286366001340 14325111 11 18409166605983668597 14993402 34 18114461257458869324 15219456 202 18041571238866668153 15309172 13 18336273396019809040 15775835 57 18411982451030706597 16945 1 18260270792889661720 18175812 5 17894918390622529325 18186145 218 17704356575783372248 20279233 1 14779540214331719544 20645477 70 18337669694188240846 20653085 51 16343434967597603480 21028194 46 18342739619591877137 23402539 116 18410849963166466532 23419403 2 17331183373246906358 23557571 272 16844146043073866178 2748010 2 18116706314421845740 276578 36 18334294241014865192 305870 269 18261672575905449051 3248919 1 17676204684297361648 3286 77 17917139533726310624 5084963 1 18410009935696964553 57812782 119 16702302351663486384 63268167 104 18341614784852813321 633830 44 18113620049401141758 69090 78 18059847415369266286 7364860 26 18054224328406121607 81228 2 17907852152032595538 > <PUBCHEM_SHAPE_MULTIPOLES> 276.37 6.33 1.66 1.2 0.41 0.55 -0.36 -2.31 0.29 -0.16 0.1 0.07 -0.02 -0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 527.008 > <PUBCHEM_SHAPE_VOLUME> 170.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043678: 2-(2,2-Dimethylpropyl)-4,4-dimethylpentanoic acid
