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Showing structure for CHEM024323: 3,6,10-Trimethyltetradecane
85675411 -OEChem-09042102473D 53 52 0 1 0 0 0 0 0999 V2000 0.5971 -3.0143 -0.0898 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5356 -2.4346 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -1.9147 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 -1.3701 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 -0.7881 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4342 0.2122 0.3891 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2672 -1.1137 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2938 -0.0568 0.1104 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7321 1.3069 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 -3.7345 -1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 1.1891 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4622 -0.5510 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7381 2.1776 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2063 0.3802 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 3.2774 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 2.2641 -0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1981 4.1703 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1476 -3.7461 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -3.2658 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 -2.0278 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 -1.2256 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3707 -2.3941 -1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 -0.5622 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 -1.8128 -0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 -0.2819 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 -1.6013 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 0.7127 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7738 -1.8360 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 -0.6148 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 -0.5079 -0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2301 0.8589 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5087 1.9626 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -4.4961 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 -4.2388 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 -3.0427 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 1.6232 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9806 0.8874 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9984 -1.0452 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2234 0.1359 -0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9768 -1.3111 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 1.5672 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2476 2.6313 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 0.9448 2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -0.4937 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0402 0.9949 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 2.8256 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9672 3.8917 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 1.8467 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0724 2.7551 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 3.0400 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7122 4.6795 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 4.9339 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 3.5933 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 7 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 85675411 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 12 44 15 36 16 42 18 11 41 34 9 39 40 29 6 30 37 19 32 24 31 14 4 2 10 20 17 21 35 5 38 43 23 26 28 27 3 7 8 22 33 25 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 0 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 10 hydrophobe 1 12 hydrophobe 1 14 hydrophobe 1 16 hydrophobe 1 17 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 051B4D9300000001 > <PUBCHEM_MMFF94_ENERGY> 14.3013 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.377 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18337399356114287654 10616163 171 18337112263252106676 10759866 29 17895199952137181620 10871710 139 17616262819618844174 11221954 11 18048319942321925123 11615756 56 18335986354749885907 11759241 127 18411695466080739783 12038231 1 17183906865744490148 13122387 1 16823899236628455528 14178342 30 18049434843150416688 14466204 15 17977096860931478274 17492 54 18190742127404427085 19930381 70 18410291423975425425 20715895 44 17752468890255589157 21524375 3 18413387652777482994 21618674 68 18340487738738582159 22113638 7 18266453389754260205 22749437 52 18192423065750516688 23558518 356 18046631105420662977 3524813 1 18130495418452314008 44154327 71 18336834185567672700 > <PUBCHEM_SHAPE_MULTIPOLES> 349.85 6.97 5.2 1.08 0.83 1.65 0.01 2.09 0.54 -0.02 -1.3 0.36 -0.32 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 632.617 > <PUBCHEM_SHAPE_VOLUME> 227.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024323: 3,6,10-Trimethyltetradecane
