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Showing structure for CHEM018711: Parethoxycaine
7183 -OEChem-10091913363D 42 42 0 0 0 0 0 0 0999 V2000 -0.9961 -0.1896 -0.1954 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 0.7960 -0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3586 -2.3291 -0.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6411 0.3037 0.0427 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2195 0.6434 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9455 -0.7684 0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4588 1.4827 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3654 -0.5688 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4065 -1.1765 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1556 2.6077 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 -1.1706 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2936 -0.6489 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3075 -1.5079 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 0.6781 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 0.3190 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6115 -1.0186 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 1.1673 -0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0161 0.1814 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0353 1.1992 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9291 1.0437 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9544 1.4096 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3992 -1.6829 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6928 -0.4931 2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3219 1.8405 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5216 1.2553 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4807 -1.3733 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 -0.9457 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0730 -0.4440 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7244 -1.3400 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5563 -2.1191 1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2095 3.1113 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1409 2.2559 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9367 3.3733 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 -2.5518 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7355 1.3554 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3973 -1.7186 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 2.2094 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4721 -0.1683 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5267 -0.6638 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5387 2.0575 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6098 1.5856 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7275 0.7579 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7183 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 53 171 90 184 19 135 13 60 166 160 62 164 188 75 12 34 38 180 158 172 24 64 143 121 37 107 185 89 120 156 161 155 70 131 2 183 77 181 56 72 150 113 182 58 159 5 51 175 102 71 78 176 128 186 55 134 100 106 132 179 20 91 76 50 74 140 177 136 122 116 69 35 189 29 68 173 142 83 111 41 46 191 86 59 168 151 36 18 44 167 165 95 170 145 27 52 153 9 23 6 98 174 4 96 14 97 65 157 126 80 49 57 125 162 147 82 43 193 192 28 48 87 139 129 79 66 178 7 101 81 63 32 190 67 123 110 169 21 47 187 133 104 26 3 15 31 42 93 73 103 10 152 17 119 130 88 25 11 137 85 114 40 112 92 84 141 45 8 127 115 39 118 149 144 117 54 61 33 194 109 154 138 124 108 16 163 30 148 99 146 105 94 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.43 11 0.63 12 0.09 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.28 2 -0.36 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.81 5 0.27 6 0.27 7 0.27 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 3 acceptor 1 4 cation 6 12 13 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 00001C0F00000001 > <PUBCHEM_MMFF94_ENERGY> 46.6772 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18335700589728496832 10354089 29 18335704957583538542 106641 1 18187364389282245432 11646440 116 17917720127242237616 11724838 91 18340768238509881271 11796584 16 9295291629652281685 12107183 9 17537994767659225017 12403259 118 18187369831000846501 12507557 5 18409452479608478345 12596602 18 18259981552833698320 12670543 26 10880000159490749970 12714333 28 14979960285238987330 12916748 109 18059585680193941128 13073987 5 18334296431627794123 13403585 85 18408603656526288337 13668630 136 12035449458625898145 13740256 8 9079105666299483013 13785724 45 17760645863526255330 14123256 34 8142079896698644928 14251764 18 17894631491693025876 15048467 5 18060133267745690144 15188451 53 16298961969313205891 15238133 3 18040442083712426948 18222031 100 12829488189951081798 19489759 90 17385725803447431169 20281389 69 18343582954022426248 21150785 3 16056588872686147693 21637258 2 14345783968681109392 22224240 67 18272373100888339211 23402539 116 18060131059399329140 23559900 14 18051133584515613479 2838139 119 18131059476781986764 2916195 48 18201716275472473928 293599 30 18272932726288640398 300161 21 18202841045729032262 312425 54 17023184877454358553 33382 64 14418401162925412088 351380 3 11025802002345472017 3545911 37 18343588451390836334 4214541 1 18260835865411645029 4325135 7 18343864442364236279 465052 167 11674886567595381112 5104073 3 18262524680643113451 59682541 35 18272093855210535387 > <PUBCHEM_SHAPE_MULTIPOLES> 368.42 17.63 1.97 0.95 0.04 0.35 -0.16 6.63 -7.18 2.01 0.28 -0.27 0.03 1.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 737.345 > <PUBCHEM_SHAPE_VOLUME> 219.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018711: Parethoxycaine
