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Showing structure for CHEM013726: 2-{Ethyl[(heptadecafluorooctyl)sulfonyl]amino}ethyl dihydrogen phosphate diammoniate
77442 -OEChem-10101914423D 49 48 0 1 0 0 0 0 0999 V2000 2.2764 -0.2345 -0.1862 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2859 1.7182 -0.8012 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 -2.7574 -1.2920 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2938 -0.9374 -1.7005 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 -3.2130 0.9627 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 -3.0280 -0.8121 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 0.0608 0.8088 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2889 -1.7770 1.0816 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6511 -0.7040 1.7841 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 -2.1778 1.5237 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6026 -1.3836 -1.2377 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4841 0.4458 -1.6181 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3526 1.4314 0.8669 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4865 -0.4068 1.1534 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6977 1.8163 -1.5541 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8095 -0.0141 -1.1694 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7518 1.0017 1.1858 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1496 2.2607 -0.5502 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6185 2.8430 0.8793 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8037 -0.9678 -1.3216 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4544 0.9423 -0.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1765 1.0477 0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5121 0.6670 -0.7203 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6935 1.4849 -2.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6445 3.1371 -0.4687 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 0.1927 0.8541 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.7607 -1.7143 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 -2.3030 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7785 -0.9396 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -1.3800 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9613 -0.3481 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9782 0.4261 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 -0.7172 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1577 1.0156 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 0.8346 2.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7850 -0.2957 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1710 1.7845 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9479 2.1888 2.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1943 -0.6830 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4420 -1.7549 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1941 1.0025 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 0.2003 3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3878 -0.3689 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 -0.9510 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0363 2.0866 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 2.8067 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 2.7219 3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3607 0.8932 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1705 1.8684 -3.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 1 21 2 0 0 0 0 1 26 1 0 0 0 0 1 30 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 2 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 32 1 0 0 0 0 15 34 1 0 0 0 0 16 34 1 0 0 0 0 17 37 1 0 0 0 0 18 37 1 0 0 0 0 19 37 1 0 0 0 0 22 36 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 26 33 1 0 0 0 0 26 35 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 33 36 1 0 0 0 0 33 39 1 0 0 0 0 33 40 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 35 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 36 44 1 0 0 0 0 38 45 1 0 0 0 0 38 46 1 0 0 0 0 38 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 77442 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 23 70 32 19 86 39 14 77 88 28 50 51 21 26 62 56 75 38 68 31 58 44 81 91 46 17 48 63 6 71 16 78 47 53 66 84 25 74 10 12 43 80 92 42 15 52 69 49 20 40 30 27 59 93 72 90 34 55 64 4 89 65 18 35 33 3 83 54 37 57 7 61 60 85 24 41 29 2 79 67 82 11 45 36 22 9 87 13 73 76 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 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 -0.34 2 1.51 20 -0.65 21 -0.65 22 -0.55 23 -0.77 24 -0.77 25 -0.7 26 -0.85 27 0.68 28 0.68 29 0.68 3 -0.34 30 0.79 31 0.68 32 0.68 33 0.36 34 0.68 35 0.36 36 0.28 37 1.02 4 -0.34 48 0.5 49 0.5 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 20 acceptor 1 21 acceptor 1 23 acceptor 1 24 acceptor 1 25 acceptor 4 2 23 24 25 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 38 > <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> 00012E8200000001 > <PUBCHEM_MMFF94_ENERGY> 4.656 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.503 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17603587421676896441 10369192 42 18409169921898784087 10670039 82 17131556054844715745 10906281 52 18409455756077415306 11007060 377 18265051516940123666 1200032 147 18186804673660913264 12596602 18 16950280711134798504 12633257 1 17167581587994222787 13782708 43 11167932567706601737 13885169 86 18186805815869382884 14068700 675 9079113366954746902 14251757 52 18260830410676974720 14840074 17 18259698995325288004 14931854 50 17632580413894028952 15064981 194 17703513298247740393 15183329 4 17632580444517462130 15188451 53 11383840351240146484 15510800 12 9655295994519773052 1577012 14 18408036325806295846 15840311 113 18040719139151816414 17349148 13 13696166038077372203 1813 80 9295286187591400370 18393751 57 17749390355954315643 19958102 18 14908185257220958364 20105231 36 12894776079410253165 2026 5 11024114234891580132 20691028 202 18335420227233114404 21033648 29 18339912822995478440 21223535 225 16701477687872869424 21315764 119 15339116840330479012 21637258 2 9583516512377174562 21756936 100 18261674869360164230 22224240 67 16732985331627316699 23559900 14 17346033493835372194 2838139 119 18059562569159732801 3004659 81 13901907791510891924 3633792 109 14908183062824842978 38570 142 18272932721608577298 4058900 60 18340492166280477291 406291 66 10807943643912418932 4093350 32 17967814921540503730 4340502 62 14923942350000855112 439807 62 11312053257783406193 474113 269 8574433089088772161 50009960 94 10954326084830761737 5718773 13 10087641494454134956 59682541 52 16988570057221687150 59755656 215 17704073963009632084 6328613 192 18410294757313490068 9689198 14 18040723571647788208 > <PUBCHEM_SHAPE_MULTIPOLES> 625.87 19.49 2.97 1.74 11.12 0.44 -0.18 -19.55 4.81 -0.22 -0.1 1.27 -0.32 -0.86 > <PUBCHEM_SHAPE_SELFOVERLAP> 1286.834 > <PUBCHEM_SHAPE_VOLUME> 360.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM013726: 2-{Ethyl[(heptadecafluorooctyl)sulfonyl]amino}ethyl dihydrogen phosphate diammoniate
