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Showing structure for CHEM009427: N,N-Dimethyl-1-tetradecanamine
8211 -OEChem-10091912183D 52 51 0 0 0 0 0 0 0999 V2000 7.6838 0.2200 0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1176 -0.4660 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 0.2491 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3757 0.2932 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 -0.4924 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 -0.4040 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6763 0.2411 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9018 0.3375 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9337 -0.4860 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1658 -0.3434 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2350 0.2127 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4580 0.3714 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4878 -0.5014 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7221 -0.3227 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9760 0.4181 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9450 1.3499 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8398 -0.6770 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 -0.5613 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 -1.4818 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 1.2709 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1422 0.3286 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 0.3702 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3407 1.3157 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 -0.5877 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 -1.5082 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 -0.4594 -1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6686 -1.4342 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6944 0.3203 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6702 1.2626 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8686 1.3736 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9361 0.3739 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9028 -0.5730 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9363 -1.5081 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1173 -0.3969 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1986 -1.3771 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2719 0.2848 1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 1.2396 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4992 0.4397 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4318 1.4004 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4526 -0.6375 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -1.5082 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6995 -0.3794 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7586 -1.3507 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9834 1.4416 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8685 -0.0934 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0427 0.4637 1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1278 2.0773 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1057 1.0315 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8385 1.8937 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6769 -1.4889 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7337 -0.1400 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0508 -1.1183 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 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 8 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 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 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 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8211 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 24 30 18 5 38 29 15 34 4 3 28 23 13 37 8 20 32 12 25 33 36 22 21 6 10 35 17 11 31 7 27 9 19 26 14 16 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.81 13 0.27 16 0.27 17 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 cation 1 15 hydrophobe > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000201300000001 > <PUBCHEM_MMFF94_ENERGY> 3.658 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 18410578397127297977 11638347 137 9871756793066583244 14123256 10 18410855455838475751 14251764 18 17775007873000697682 14251764 46 18259423022897463419 14428016 248 18410299116404771049 15510794 2 18040439888894877283 155225 1 18187367675745240316 16120349 18 18334012826479394340 21150785 3 18343301465749278883 22224240 67 16443065010657136954 232437 2 18409448080955292755 23521765 1 18342175566111487595 23581129 1 18409448085244615011 246663 6 14764630819726913227 28498 318 12463575071150256552 33684 2 18272932717487741626 4325135 7 18060138743122214677 59682541 35 15719395044752591161 67123 10 18335139799953545591 8209 1 18131069333778903675 > <PUBCHEM_SHAPE_MULTIPOLES> 344.87 36.02 0.87 0.7 15.23 0.11 0.02 3 2.36 -0.96 0.08 -0.16 0.04 -0.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 616.932 > <PUBCHEM_SHAPE_VOLUME> 224.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009427: N,N-Dimethyl-1-tetradecanamine
