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Showing structure for CHEM042632: (2-{[2-(dimethylamino)ethyl]disulfanyl}ethyl)dimethylamine
28485 -OEChem-10101914383D 32 31 0 0 0 0 0 0 0999 V2000 -0.8636 1.9025 -0.5549 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 1.8968 0.5533 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9922 -0.5332 0.3334 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9909 -0.5309 -0.3313 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2072 0.4822 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 0.4805 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8499 0.6433 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8510 0.6452 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2907 -1.8426 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3231 -0.6498 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2899 -1.8415 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3216 -0.6527 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7415 1.4405 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0818 0.2113 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7411 1.4387 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 0.2059 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 -0.2781 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 0.9389 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 -0.2765 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9815 0.9435 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 -1.8309 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9635 -2.1465 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9616 -2.6184 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9356 -1.3605 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2787 -0.9861 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8486 0.3111 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4376 -1.8268 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9603 -2.1502 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -2.6149 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9341 -1.3608 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2746 -0.9949 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8480 0.3078 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 28485 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 44 154 36 96 159 202 119 219 95 211 212 111 178 122 114 69 84 103 184 152 79 217 67 109 78 87 108 124 110 77 194 147 118 205 174 38 172 18 189 43 177 175 203 68 165 196 169 161 129 117 208 34 141 64 120 199 85 138 155 105 82 144 112 58 32 126 116 186 136 135 9 170 92 72 51 151 46 207 182 209 33 106 81 153 17 30 201 157 187 179 188 107 137 35 28 158 2 42 94 45 192 40 100 66 190 185 166 14 125 31 97 140 206 133 173 164 128 86 104 195 127 148 139 197 218 134 71 26 29 41 27 23 90 191 123 200 131 37 150 180 215 22 76 143 60 52 74 204 183 99 61 89 47 146 15 73 48 65 216 39 162 1 213 145 163 142 54 167 4 210 198 160 21 56 75 115 8 156 176 88 80 168 7 55 20 93 181 12 53 5 24 57 13 59 102 193 70 11 121 63 83 19 171 49 214 101 50 149 113 130 10 16 25 6 91 62 3 98 132 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.23 10 0.27 11 0.27 12 0.27 2 -0.23 3 -0.81 4 -0.81 5 0.27 6 0.27 7 0.23 8 0.23 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 3 cation 1 4 cation 4 1 2 7 8 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 00006F450000002C > <PUBCHEM_MMFF94_ENERGY> 16.7692 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 100836 57 9799689320381912632 10803635 8 17604137156295464319 12006461 19 18410857698070159537 12555020 224 18337662118805037991 12596602 18 15697993067607430402 12841375 25 18408321094464136716 13533116 47 18129662053769759561 13911882 115 18059863835820789638 1420 369 18341898476043230614 14251710 61 18410857663446527557 14251731 8 18335136458585378373 14252887 29 17346323670204808260 15352361 1 18410575088989915591 17834072 8 18113890555938778813 17834074 16 18410856563934938759 20281475 54 18410580582227122668 20374829 77 18260543424776772769 20403669 9 18411421700211453687 20432913 95 18202849846095909650 20621476 91 18266155358364237786 20645477 70 18262794202562405705 20671657 53 18408890658873032645 20724930 31 18413387631645037448 20767249 142 18409167714132671171 20871999 31 17603862274078053853 22485316 2 18410573993741775492 22926399 37 11819268954287445005 23402539 116 16515685494772320268 23402655 69 11963391838723200856 23403322 49 18408040697724112201 23559900 14 18337666537482567929 23590187 135 18335413556926844440 2871803 45 18260546697541871802 4416823 128 18410855464434081349 5352402 22 17203337663132255646 > <PUBCHEM_SHAPE_MULTIPOLES> 244.69 11.69 2.12 0.76 0.02 0.05 0 -6.91 -0.01 0 0 0 0.1 0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 414.307 > <PUBCHEM_SHAPE_VOLUME> 169.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042632: (2-{[2-(dimethylamino)ethyl]disulfanyl}ethyl)dimethylamine
