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Showing structure for CHEM044432: 3-(isotridecyloxy)propylamine
170945 -OEChem-10101915463D 53 52 0 0 0 0 0 0 0999 V2000 -5.3527 -0.2872 -0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1438 -0.9965 -0.2024 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 0.9859 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6597 0.3419 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 0.2338 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9247 1.0489 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 0.8905 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2502 0.5012 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 0.0843 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5826 -0.9524 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 0.7019 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9624 -0.1397 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6796 -1.1452 1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8986 -1.3738 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2578 0.5336 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5952 0.2896 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7219 -0.6361 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0873 -0.0807 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3146 2.0201 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3959 1.0343 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6801 -0.7058 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 0.3389 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 -0.7946 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 0.1674 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8614 2.1057 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9399 1.0434 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 0.9698 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7425 1.9096 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0580 1.1587 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2354 0.5862 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 -0.9326 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -0.0101 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7964 -1.6140 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8389 1.7000 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7194 0.8421 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8926 -1.1323 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9876 -0.3132 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4090 -0.4583 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9890 -2.1677 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7133 -0.9772 1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7340 -0.7563 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1317 -2.4191 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8358 -1.2784 -1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3503 1.5149 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2639 0.6699 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7067 1.2694 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6204 0.4229 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6643 -0.7859 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5686 -1.6270 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2485 0.8957 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1404 0.0582 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0508 -0.5882 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1224 -1.1116 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 18 1 0 0 0 0 2 52 1 0 0 0 0 2 53 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 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 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 170945 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 36 39 30 31 3 7 4 35 25 23 21 2 29 15 37 28 22 19 24 34 5 8 20 17 38 16 26 18 33 40 10 14 6 13 41 32 9 12 27 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.56 15 0.28 16 0.28 18 0.27 2 -0.99 52 0.36 53 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 cation 1 2 donor 3 10 13 14 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 00029BC100000001 > <PUBCHEM_MMFF94_ENERGY> 4.591 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11211813 74 13262690261785774246 11315181 36 11458425726868797509 11638347 137 16343706504895678246 14202775 3 18412269454396127831 14216079 64 18259703381267047126 14251764 18 18342459231231375448 14251764 46 18411138043211716076 15690457 1 18343863320486202214 20621476 8 18259702298687433853 20735858 18 16845855685287405332 21095086 128 18261109682134534771 21150785 3 14490194904120983978 21315763 28 18413108372644968497 21360442 33 12180384814438158656 21360442 67 13984662538898234488 21362267 20 18270680982849049127 21362267 313 12319195966082278127 22224240 67 14117799119732898844 232437 2 18411420627150007575 23521765 1 18342177782694589365 246663 6 18259987071666212704 28498 318 18187081749931651308 33532 11 18186517692441371666 33684 2 18202566181477071269 5283156 175 18410856559998661132 59682541 35 12175619590391248383 67123 10 18411701006055593428 8209 1 18259704514795749325 > <PUBCHEM_SHAPE_MULTIPOLES> 359.58 36.94 1.15 0.81 34.44 0.13 0.15 15.23 -0.1 -1.71 0.04 -1.25 0.16 -0.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 646.684 > <PUBCHEM_SHAPE_VOLUME> 232.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044432: 3-(isotridecyloxy)propylamine
