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Showing structure for CHEM013602: 1,3-Propanediamine, N'-[3-(dimethylamino)propyl]-N,N-dimethyl-
81207 -OEChem-10091913113D 38 37 0 0 0 0 0 0 0999 V2000 -0.1284 0.2192 -0.7197 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2599 -0.1822 0.5571 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7491 0.0399 -0.0537 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5386 0.2897 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2962 0.1289 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 0.5316 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 0.4540 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9324 0.6146 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 0.3383 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2521 -1.6096 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5633 0.2078 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7985 -1.3580 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 0.3258 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3613 0.9401 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 -0.7329 -1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2529 -0.9142 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 0.7486 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 -0.0908 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4561 1.5815 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 1.5033 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 -0.1690 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6709 0.4673 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9558 1.6808 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3163 -0.2719 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 1.3877 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1127 -0.7536 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2424 -1.9791 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8977 -1.8463 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6041 -2.1965 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7852 -0.3542 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3757 0.0380 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5635 1.2678 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1524 -1.5402 -1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -2.0550 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8082 -1.6151 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8169 0.1544 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -0.2933 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8386 1.3790 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 26 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 81207 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 26 115 228 54 50 230 71 223 208 214 241 4 15 75 61 216 99 70 176 186 56 211 143 117 80 77 189 137 49 91 111 163 204 65 27 237 198 209 112 234 62 42 66 175 7 79 116 188 1 129 74 2 192 97 206 93 150 100 191 11 235 28 114 164 102 40 167 39 124 147 215 60 141 238 34 63 106 233 86 219 53 104 144 184 46 18 153 101 133 113 83 17 72 207 151 98 213 3 225 10 222 87 38 171 227 173 14 12 158 224 95 240 52 103 203 126 110 226 81 37 212 57 165 108 82 58 170 174 55 130 161 160 30 140 217 8 166 35 239 157 45 69 156 231 6 94 78 119 168 196 149 181 162 5 47 109 84 13 154 139 25 36 76 155 131 48 178 44 152 29 89 125 205 194 138 43 146 51 221 210 88 105 220 135 236 128 201 73 107 169 96 187 92 136 190 9 121 183 16 232 90 64 218 33 85 59 177 19 118 20 159 22 229 179 21 24 122 31 41 68 180 185 172 23 195 148 202 32 182 67 120 123 134 132 199 142 127 197 200 145 193 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.9 10 0.27 11 0.27 12 0.27 13 0.27 2 -0.81 26 0.36 3 -0.81 6 0.27 7 0.27 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 cation 1 1 donor 1 2 cation 1 3 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 00013D370000001A > <PUBCHEM_MMFF94_ENERGY> 12.8911 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.298 > <PUBCHEM_SHAPE_FINGERPRINT> 10680689 15 17894345575561927765 10912923 1 16343691154086339740 11089746 13 10087639278324609886 11128504 68 15285365028521276006 11287383 113 18259983799460464744 117890 112 13830132784651051322 12596602 18 17418375813280930234 13288520 33 16660645159491741933 14123238 8 16081088173411435452 1420 363 17022906752430812449 14251718 22 15936412247353632300 14350574 20 13984671373503172385 14455015 7 18412266095351121190 15048467 5 15410896257889377224 15501527 16 15123510315595289977 15501527 24 13767931238646031201 17834072 33 14345801560476867498 17834076 25 13686297984914702004 17844677 252 18259706683517240556 19489759 90 11240000053259862743 200 152 16008746909531560069 20281389 69 15482672368423918139 20621476 21 18041014920037609106 20621476 8 15841558457763523256 20645477 56 12391516395286952861 20645477 70 13045931375196350680 20767249 13 14490189406162093868 20767249 213 14764348237012663233 20828058 44 18412265055947715567 21426921 1 16153697688333126725 23402539 116 15502367911711960253 23402655 69 12396567538471907223 23590187 90 9295281721025495270 300161 21 15123504800846719460 351380 3 16950281823530990235 42 15 18202284693035197164 42788 4 14476957900371115188 49783359 22 18412823607775783935 57483677 66 17749102271302284042 7062679 6 14979966873360117433 > <PUBCHEM_SHAPE_MULTIPOLES> 252.59 15.2 1.06 1.02 5.16 0.5 0.01 1.7 -4.29 -0.12 -0.04 -0.66 -0.07 0.67 > <PUBCHEM_SHAPE_SELFOVERLAP> 452.942 > <PUBCHEM_SHAPE_VOLUME> 161.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM013602: 1,3-Propanediamine, N'-[3-(dimethylamino)propyl]-N,N-dimethyl-
