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Showing structure for CHEM009051: Benzoic acid, 4-(dimethylamino)-, ethyl ester
25127 -OEChem-10091913073D 29 29 0 0 0 0 0 0 0999 V2000 -2.7863 -0.4211 0.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5405 1.8591 -0.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5016 -0.3514 0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 -0.0824 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 0.4492 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 1.2318 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 -1.1307 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 1.4976 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1675 -0.8649 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4312 0.6210 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0111 -1.6096 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0489 0.7270 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2107 -0.2780 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8447 -1.6476 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 2.0697 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5218 -2.1639 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0386 2.5283 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 -1.7118 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6299 1.4137 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3913 0.1548 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 1.0701 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0807 -1.5394 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5103 -1.8994 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 -2.4070 0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5193 0.3493 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5216 0.1950 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9358 -1.5754 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 -2.2917 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5267 -2.1400 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25127 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 10 12 3 5 8 9 6 11 13 7 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.43 10 0.37 11 0.37 12 0.63 13 0.28 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.57 3 -0.84 4 0.1 5 0.09 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 3 cation 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 0000622700000001 > <PUBCHEM_MMFF94_ENERGY> 49.1341 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11543360 7 15285652022235634075 11806522 49 18408322215555543791 12032990 46 18411703158039722678 13296908 3 18340767040208373540 13675066 3 18202279195266126504 13690532 89 18408886234903236658 14115302 16 17531537580387467951 14252887 29 18131360704044013166 14325111 11 18411417272311063948 14943859 89 9223228550814236965 14993402 34 16298113081279166902 15196674 1 18410856529575024996 15477762 27 18409731780972612412 16945 1 17095531651825000184 18186145 218 18188489056480810796 18522853 276 18411981368820390801 1986462 14 18335986359086785061 200 152 18201712964722497773 20510252 161 18272088266555957592 20645477 70 18335138734543368823 21267235 1 18411145727356978334 21501925 9 18408038532997440920 221490 88 18117846731466036531 22485316 2 18409445869257826571 22959321 4 18337956800278344437 23402539 116 18260258664382091823 23402655 69 18336540543513219141 23559900 14 18268142055690364554 2871803 45 18260542329813469167 449060 50 17988636433090887904 5104073 3 18342173315501113650 69090 78 18201433709537367670 7364860 26 18267305515935683332 8809292 202 18114187492370785987 > <PUBCHEM_SHAPE_MULTIPOLES> 271.39 8.92 1.73 0.65 3.23 0.05 -0.01 -3.54 -0.51 0.26 0.12 -0.18 -0.02 0.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 552.085 > <PUBCHEM_SHAPE_VOLUME> 159.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009051: Benzoic acid, 4-(dimethylamino)-, ethyl ester
