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Showing structure for CHEM043886: tromantadine
64377 -OEChem-10131908473D 48 50 0 0 0 0 0 0 0999 V2000 0.3613 1.1962 -0.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8395 0.1987 0.0772 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6307 -0.8441 0.2574 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 -0.0272 0.2303 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0098 -0.4269 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7320 0.5248 -1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4211 -1.1715 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7813 1.1633 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2664 0.0777 -1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9535 -1.6141 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 0.7148 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6580 -0.6662 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0213 1.6559 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7067 -0.0315 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 0.0111 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 -0.6930 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0988 -0.4382 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2034 0.5763 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5750 0.9603 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7047 -1.1664 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 0.8807 -2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0845 -2.0182 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9919 1.9720 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0438 -0.7163 -2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6201 0.9216 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7795 -1.9999 1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7452 -2.4449 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6719 1.5865 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1284 0.3798 2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4725 -1.4749 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7058 -0.3658 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3777 2.5183 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0579 1.9973 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5561 -0.3834 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7555 0.2799 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4443 -1.8098 0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -1.0862 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 -1.5241 -0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1552 -0.8248 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 -1.2763 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0991 0.9944 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0604 1.4181 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5882 1.3526 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5553 0.5203 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4524 1.8018 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1021 -2.0296 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7425 -1.5188 -0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4893 -0.9157 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 36 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 14 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 26 1 0 0 0 0 10 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 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 64377 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 36 39 73 28 44 4 71 56 2 19 12 74 27 17 37 35 3 72 53 33 43 38 11 20 34 50 54 69 18 5 51 70 26 32 55 25 46 6 23 42 9 66 8 59 16 41 58 65 49 7 29 60 40 15 57 14 21 52 63 30 22 24 64 31 13 10 62 45 68 61 67 47 48 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.57 15 0.57 16 0.34 17 0.28 18 0.27 19 0.27 2 -0.56 20 0.27 3 -0.73 36 0.37 4 -0.81 5 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 6 5 6 7 9 10 12 rings 6 5 6 8 9 11 13 rings 6 5 7 8 10 11 14 rings 6 6 7 8 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000FB7900000001 > <PUBCHEM_MMFF94_ENERGY> 47.4343 > <PUBCHEM_FEATURE_SELFOVERLAP> 53.122 > <PUBCHEM_SHAPE_FINGERPRINT> 10638233 991 17917149511537427888 11315181 36 18411418440215055945 12091667 2 16877661271044664626 12166972 35 18409169952291213000 12236239 1 17917713496318750818 12516196 113 18273213110723751896 13024252 1 13118002189681159015 13288520 33 18409729586687552663 13533116 47 17346602933811886278 13631057 29 18262235654966963163 14933364 13 18412548717490119248 15183329 4 18336263462662663474 15716309 27 17561366179908298958 15788980 27 17167581596515546582 16945 1 15285628933736181847 17093844 174 18040710368296100868 17844677 252 18113340812667193684 18927931 339 16702023088753143285 19489759 90 17418373584271433640 20281389 69 18113615695106254016 21150785 3 18272363209272246974 21267235 1 18335144228181054363 220451 1 16200154296663928278 23081809 10 17846779594748626618 23198884 109 18342174457751507810 23402539 116 16272208582870078512 23536379 177 17632298960935090074 23559900 14 18272361014359504952 300161 21 17603578626179908362 531348 171 17489024842744714118 542803 24 18201719557349565010 > <PUBCHEM_SHAPE_MULTIPOLES> 389.89 17.41 1.36 1.14 40.73 0.03 -0.17 0.71 -0.85 -0.72 0.02 -1.59 0.08 0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 809.751 > <PUBCHEM_SHAPE_VOLUME> 217.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043886: tromantadine
