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Showing structure for CDB000246 (2,6-Dimethyl-tetradecane)
102188589 -OEChem-12282219453D 50 49 0 1 0 0 0 0 0999 V2000 -1.5273 -1.7324 -0.2408 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0778 -1.9256 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2103 -0.4519 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9113 -0.9314 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5833 -0.1475 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3342 -1.0729 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1492 1.1678 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 -2.9805 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5601 1.4940 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3054 -0.0290 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6909 -0.1673 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6983 0.8715 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5316 0.3804 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0787 2.8385 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0780 0.8355 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0543 1.8508 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4909 -1.6609 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 -2.9388 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 -1.8427 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3076 -0.5212 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 0.4089 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 -1.0651 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 0.0937 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5024 -0.0907 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2586 -0.9718 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 -2.0785 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 -0.9842 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4717 1.9875 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1681 1.1286 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5034 -3.0811 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3356 -2.9530 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 -3.8867 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 -0.1431 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 0.9769 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5255 1.5447 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0853 -1.1717 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 -0.0713 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2719 1.8728 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8221 0.7402 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4906 0.1774 1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5617 0.6615 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3282 -0.5499 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1584 2.8419 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4026 3.6487 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0675 3.0611 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5052 -0.1680 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9669 1.0142 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2187 1.6751 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6755 2.8700 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0199 1.7799 0.3573 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 8 1 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 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 16 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 M END > <PUBCHEM_COMPOUND_CID> 102188589 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 24 3 5 32 6 12 28 4 16 13 23 33 35 11 14 37 19 15 8 20 34 17 36 2 27 25 18 26 31 9 29 10 21 7 30 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 0 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 16 hydrophobe 1 8 hydrophobe 3 9 13 14 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 0617462D00000001 > <PUBCHEM_MMFF94_ENERGY> 7.7275 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.224 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17762337316585275063 117890 112 18410855478109877790 14123256 34 10015572926753744861 14251764 18 18040433321752185478 14598715 104 17987786553858564104 14729087 3 18342736338980889032 15048467 5 18409728474243439756 15501527 16 18410857659431219643 155225 5 18269838622885219152 15716309 27 11674878901015375938 15778101 99 18409730690278103742 1768 4 18342748395096865065 20281389 69 18260828181282544844 20526848 3 18409168805413255332 20621476 66 18408044022366552380 20621476 8 18411984646755851702 20645477 56 18411700993508431523 21150785 3 12751518497043620312 21426921 1 18267865167185663199 22288116 15 17560507508655939239 23272321 79 18410011010298709575 23590187 49 18410855443244003583 270888 7 18339079281481046141 2838139 119 18343014518968720909 2916195 48 18412262809832722527 351380 3 9439395822537935285 465052 167 7925619029668923250 5283384 27 18040988498242387901 59567204 34 18412825819831406905 59682541 52 16987724489360879502 5969126 39 18127403674009096743 6327066 14 18411134710702236085 636775 72 18341609360879707816 636775 8 9079116696292879872 7062679 6 18335424586576998988 77188 2 17113537576075013223 > <PUBCHEM_SHAPE_MULTIPOLES> 329.27 21.87 2.78 0.69 24.68 0.35 0 -21.4 -0.56 -3.36 -0.11 0.07 -0.01 -0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 589.589 > <PUBCHEM_SHAPE_VOLUME> 215.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000246 (2,6-Dimethyl-tetradecane)
