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Showing structure for CHEM045897: 2,5-Dimethoxy-4-Methylphenethylamine (2C-D)
135740 -OEChem-10101916443D 31 31 0 0 0 0 0 0 0999 V2000 1.6990 -1.8607 0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7271 1.4111 0.3824 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0754 1.9726 -0.3697 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7558 0.3077 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 0.8941 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 -1.0448 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 1.1281 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -0.7563 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6388 0.5961 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7456 1.4257 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -1.5769 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1357 -1.3423 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5099 -3.2573 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1898 2.1031 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 1.7072 1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7636 0.1500 1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 2.1834 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 2.2096 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 0.6232 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 -2.6212 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1285 -2.4318 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 -0.9570 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4722 -1.1095 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4914 2.2621 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6807 1.2438 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 -3.3716 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 -3.7600 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 -3.7200 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4201 2.7997 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0886 2.6643 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4348 1.3862 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 10 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 135740 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 18 6 14 12 17 11 13 10 2 8 9 15 1 4 5 16 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.36 10 0.27 11 -0.15 12 0.14 13 0.28 14 0.28 17 0.15 2 -0.36 20 0.15 24 0.36 25 0.36 3 -0.99 4 -0.14 5 0.14 6 0.08 7 -0.15 8 -0.14 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 6 4 6 7 8 9 11 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> 0002123C00000003 > <PUBCHEM_MMFF94_ENERGY> 49.9026 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.372 > <PUBCHEM_SHAPE_FINGERPRINT> 10756046 5 18341327791070091311 11206711 2 18269827778424215965 11680986 33 18198052578143349098 12173636 292 18194118753483689276 13380535 21 18412551985490713705 13380535 76 18409160013229870891 14614273 12 18335698381761872149 14648413 74 18265053535442844715 15042514 8 17833270096930947810 15219459 52 18125437510366761563 15490181 7 17986374788547385434 16945 1 18197205052494450299 18186145 218 18200609076328381332 193761 8 18340204098781875627 20510252 161 18128260184269837168 20511035 2 17985810567347168791 20645476 183 17826226582466971518 20645477 56 18053107504266497776 20671657 1 18194689172015732484 21501502 16 18412258407280416499 21524375 3 18188769582232949152 2334 1 18412822482462554387 23366157 5 18114464461910978570 23402539 116 18054223508124942382 23419403 2 16473127612802164738 23526113 38 17702401722051353552 23526114 1 18412546487737519342 23552423 10 18338797818972616491 23559900 14 17983292634818861838 2748010 2 18340768152626158059 305870 269 18407760343928992662 3071541 12 18195251022684236368 3071541 158 18048599213996172166 43471831 8 18410290358749982042 53812653 8 18265611168305601954 57177213 63 18408886277826509874 7364860 26 18269557148192441746 81228 2 17117468317422168082 9999458 23 17900829249760257701 > <PUBCHEM_SHAPE_MULTIPOLES> 271.39 5.27 3.05 0.78 0.72 1.71 0.02 -3.33 1.1 1.07 0.58 0.01 -0.2 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 549.5 > <PUBCHEM_SHAPE_VOLUME> 161 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045897: 2,5-Dimethoxy-4-Methylphenethylamine (2C-D)
