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Showing structure for CHEM044137: N-(3-(Dimethylamino)propyl)-nonafluoro-1-butanesulfonamide
110558 -OEChem-10101915323D 36 35 0 0 0 0 0 0 0999 V2000 0.4628 -0.9378 0.6434 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7252 -0.3031 -1.5729 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 -2.3965 -1.0164 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 -1.2515 -0.8579 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4459 -1.8080 1.1060 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9125 0.3856 1.1142 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8556 0.7820 1.6844 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4638 1.3855 -1.3893 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3783 1.7879 -0.8881 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9697 2.7585 0.2315 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5153 0.4467 1.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 -2.0117 1.6152 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7911 -1.2542 -0.3861 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6522 0.7953 0.4771 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8923 -1.1302 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2716 -0.9109 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3304 -0.1656 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6409 0.4657 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 -0.4066 -1.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7084 -0.4493 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 1.6014 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 1.9199 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4642 0.6969 1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 -0.1515 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 0.8080 -0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1627 0.3311 -2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -1.3768 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 -2.1927 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7361 -0.6717 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 -1.2851 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0910 1.7454 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1647 2.8321 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3921 2.1562 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5236 0.5260 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1085 -0.1219 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3798 1.6128 2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 12 2 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 16 1 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 8 21 1 0 0 0 0 9 21 1 0 0 0 0 10 21 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 110558 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 103 37 138 173 172 66 168 62 147 84 47 34 96 24 117 135 23 152 128 167 77 39 170 121 67 175 134 26 51 82 64 35 127 112 110 163 104 115 151 8 109 30 29 154 140 65 118 36 141 22 116 49 162 70 137 92 9 63 113 165 19 130 119 108 144 139 3 4 169 78 156 10 100 71 80 132 131 124 120 55 143 85 44 153 142 150 159 69 20 61 28 146 149 42 32 53 114 43 91 171 57 166 6 98 38 133 101 106 27 5 68 125 160 58 87 97 83 123 90 164 95 52 155 126 148 158 15 31 75 56 93 161 89 54 111 40 18 17 48 12 59 102 157 33 88 79 105 25 45 99 122 129 72 41 81 16 86 145 76 50 46 60 174 74 136 2 107 73 14 11 21 94 13 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 1.33 10 -0.34 11 -0.65 12 -0.65 13 -0.91 14 -0.81 15 0.79 16 0.68 17 0.36 18 0.68 2 -0.34 20 0.27 21 1.02 22 0.27 23 0.27 28 0.42 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 11 acceptor 1 12 acceptor 1 13 donor 1 14 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 0001AFDE00000001 > <PUBCHEM_MMFF94_ENERGY> 15.3339 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.315 > <PUBCHEM_SHAPE_FINGERPRINT> 10646746 165 18410859850354858820 11132069 177 18040721337763589292 11595378 159 17675922101963186260 11961588 58 18339063905471811509 121448 382 18260822739147966131 12173636 292 18342461400211017799 12403814 3 18270407203713961535 12596602 18 16950845924921119488 12633257 1 14923951124202341600 12670546 56 18259978271805984266 12788726 201 16954811962120771770 13675066 3 18187372008612490798 14004511 7 17894628167404247470 14251751 93 18408880746098686320 14251757 17 17988921176390102728 14251758 9 17968931977940904594 14251764 38 18411135862007484160 15209294 21 18040714745215551950 15239154 128 18411421691979961764 15463212 79 18343010129866085574 16945 1 18259699008869228627 17870717 6 9511464433024468520 18186145 218 18201169762881120870 18915474 69 11600009860430725056 193927 3 9943510938705628292 200 152 15123796159018055270 20281475 54 10807940358140305742 20645477 56 18202292415581853470 20775530 9 13827271936879281869 23227448 37 18341053016268761996 23557571 272 17987810729648795350 23559900 14 17489032540218152374 27216 239 18411143536617344943 2838139 119 18116420450025962717 341906 21 18335420192925772660 633830 44 17059227942328435502 9862522 239 17604698972287842796 > <PUBCHEM_SHAPE_MULTIPOLES> 390.01 9.71 2.18 1.56 12.46 0.44 0.17 4.46 1 -1.35 -0.07 0.46 -0.12 0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 777.426 > <PUBCHEM_SHAPE_VOLUME> 231.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044137: N-(3-(Dimethylamino)propyl)-nonafluoro-1-butanesulfonamide
