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Showing structure for CHEM011656: 1-Propanamine, 3-(isodecyloxy)-
120013 -OEChem-10101915453D 44 43 0 0 0 0 0 0 0999 V2000 -3.6115 -0.2354 -0.1117 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4421 -0.5962 -0.1112 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8995 -0.2241 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6393 0.5478 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1658 0.5611 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 -0.2020 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4683 -0.1977 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0799 0.5794 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1848 -0.2294 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7174 0.6287 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5085 -1.5089 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4567 0.5403 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8056 0.4701 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0003 -0.4143 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3183 0.2806 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8788 -1.1879 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8838 -0.4298 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 1.5139 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6744 0.7668 1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1643 1.5097 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1450 0.8206 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 -0.4369 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 -1.1605 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4845 -0.4392 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 1.5258 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 0.8276 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 -1.1734 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 -0.5097 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7121 1.5632 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6268 0.0792 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7703 0.8824 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7625 -2.2235 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4837 -1.9961 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3424 -1.3397 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 1.4681 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4533 0.8020 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8123 0.7269 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8496 1.3949 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9626 -0.6897 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9159 -1.3568 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4118 1.2067 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3523 0.5450 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3150 -0.1000 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4374 -0.8264 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 15 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 120013 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 24 5 45 9 12 63 33 32 2 44 39 60 27 61 10 51 6 53 37 7 17 38 3 62 46 15 11 50 25 21 13 64 30 16 57 19 28 43 23 58 20 35 42 40 56 29 54 59 4 49 18 22 47 41 55 52 26 34 8 36 48 14 31 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.56 12 0.28 13 0.28 15 0.27 2 -0.99 43 0.36 44 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 cation 1 2 donor 3 7 10 11 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 0001D4CD00000001 > <PUBCHEM_MMFF94_ENERGY> 5.0471 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 18273218612613476257 12091667 2 18040716966299284233 13533116 47 18339638946259422002 13885169 127 18259984843222004805 14123256 10 18410292510180015233 14251764 18 18272090487143434257 14251764 46 18410575088958046209 15716309 27 18343300366490936815 16120349 18 18334294323031369676 17834076 25 18410575084668379661 18006028 8 18341894095461834457 20281389 69 18342737416564272544 20621476 8 16008744702139805439 20735858 18 17275385395540312166 21130983 4 10375868584560102858 21315763 28 18410575089512317429 22224240 67 18408884053202418050 23035841 295 18343582945511651651 23521765 1 18341895194830628205 246663 6 17530969090400559883 28498 318 18187643583246342695 33532 11 18259701173058401522 33684 2 18410573985151451136 42788 4 18413389834699405716 59682541 35 17846777442263344219 59755656 520 18260542351362665471 67123 10 18410575110575417973 8209 1 18409730664497464669 > <PUBCHEM_SHAPE_MULTIPOLES> 297.84 26.67 0.94 0.65 16.45 0.17 0.01 3.19 0.67 -1.02 0.08 -0.19 0.02 -0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 533.498 > <PUBCHEM_SHAPE_VOLUME> 193.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011656: 1-Propanamine, 3-(isodecyloxy)-
