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Showing structure for CHEM044129: N-(3-(Dimethylamino)propyl)heptadecafluorooctanesulphonamide
83421 -OEChem-10101915313D 48 47 0 0 0 0 0 0 0999 V2000 2.9418 -0.9788 -0.7784 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5165 -1.1409 1.7225 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 0.4301 2.3121 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 1.3889 1.3352 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6613 1.8550 0.0932 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 -1.7968 1.4233 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 -1.7023 -0.4787 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8327 1.5005 -1.3262 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3560 -0.0315 -1.7183 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 0.8184 -0.9493 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 0.6944 0.9767 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8053 -0.9372 -1.8958 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7173 -1.8461 -0.2526 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2894 -1.5586 0.2297 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0808 -0.3419 1.5612 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3773 0.8748 0.8473 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6473 1.8820 -0.0177 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9233 0.6506 -1.2758 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 -1.6545 -1.9583 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5758 -1.7418 0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 0.2646 -1.2779 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1687 0.1119 0.4572 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -0.1991 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4874 0.8333 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4649 -0.9311 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2522 0.3923 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 -0.0593 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3164 -0.6878 -0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5025 -0.4444 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 1.2589 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8196 1.8208 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3756 0.7427 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9394 0.7799 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9940 0.9443 1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8028 -1.1913 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 0.6605 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 2.0784 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5430 0.8160 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1024 2.6269 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 2.2891 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8561 1.2505 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6448 0.0484 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5039 1.8966 1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9791 1.1549 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1464 0.4454 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1571 -1.8437 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9569 -1.7010 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7718 -1.1035 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 1 20 2 0 0 0 0 1 21 1 0 0 0 0 1 27 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 29 1 0 0 0 0 16 32 1 0 0 0 0 17 32 1 0 0 0 0 18 32 1 0 0 0 0 21 30 1 0 0 0 0 21 36 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 37 1 0 0 0 0 30 38 1 0 0 0 0 31 33 1 0 0 0 0 31 39 1 0 0 0 0 31 40 1 0 0 0 0 33 41 1 0 0 0 0 33 42 1 0 0 0 0 34 43 1 0 0 0 0 34 44 1 0 0 0 0 34 45 1 0 0 0 0 35 46 1 0 0 0 0 35 47 1 0 0 0 0 35 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 83421 > <PUBCHEM_CONFORMER_RMSD> 1.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 34 33 11 44 8 47 18 43 42 39 26 23 29 37 35 21 6 36 17 28 31 3 2 41 30 9 40 12 15 22 32 14 10 4 20 27 25 45 13 7 19 46 16 5 24 38 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 1.33 10 -0.34 11 -0.34 12 -0.34 13 -0.34 14 -0.34 15 -0.34 16 -0.34 17 -0.34 18 -0.34 19 -0.65 2 -0.34 20 -0.65 21 -0.91 22 -0.81 23 0.68 24 0.68 25 0.68 26 0.68 27 0.79 28 0.68 29 0.68 3 -0.34 30 0.36 32 1.02 33 0.27 34 0.27 35 0.27 36 0.42 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 19 acceptor 1 20 acceptor 1 21 donor 1 22 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 35 > <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> 000145DD00000001 > <PUBCHEM_MMFF94_ENERGY> 26.3533 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.315 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 16200430299873370101 10692045 39 16226046695891317078 11719270 70 18131070420838692462 12166972 35 14490196029128090446 12236239 1 18413673513009955822 12516196 113 10735879469894207682 12788726 201 17560528300170560723 13533116 47 16950271881172226456 13914758 101 18113616764442256584 14251764 18 10809345538089816366 15183329 4 17967533476623152720 15461852 350 12613035028820955867 15849732 13 13551188901372759834 17349148 13 13695878012669133407 19377110 9 17775290430942403426 21033648 29 17531527715543947416 21150785 3 14764343846976058932 21267235 1 12319448914350445149 23402539 116 18408041836022509548 23559900 14 17060330859817596912 23622692 88 13767926836531315042 2838139 119 18259980496509516212 3009799 131 15841833361324103192 4098825 35 18336264548672139260 4325135 7 18410292518859633782 437815 12 10231757786257438566 5104073 3 17822015250673423337 59755656 215 18272653437656102708 59755656 520 17313383456782253258 6328613 192 9079112276686999534 > <PUBCHEM_SHAPE_MULTIPOLES> 578.78 18 1.76 1.57 23.33 0.12 -0.11 -3.79 -0.67 0.33 0.1 -0.22 0.12 -0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 1204.435 > <PUBCHEM_SHAPE_VOLUME> 329.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044129: N-(3-(Dimethylamino)propyl)heptadecafluorooctanesulphonamide
