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Showing structure for CHEM022596: Nor-ketotifen
9904236 -OEChem-03252322413D 38 41 0 0 0 0 0 0 0999 V2000 1.9852 -3.3146 0.2428 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 -1.2422 -1.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3123 0.1378 -0.9207 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7079 -0.0082 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 -1.2005 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4115 1.3141 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 -0.1168 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5853 -1.1363 -0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 1.2673 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 1.1602 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 -1.4074 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3976 1.3749 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 0.3388 -1.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4728 -1.7174 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -0.9229 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 2.1459 1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2193 -2.5133 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1299 2.5720 -0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 -3.6082 1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 3.3319 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8717 3.5450 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1717 -2.1754 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1962 -1.2170 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9704 1.5252 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 2.1822 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0389 -1.2946 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3162 -1.9489 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9602 2.1961 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8227 1.2152 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9217 0.1392 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 0.0842 -2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 0.7413 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5906 1.9923 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0828 -2.5091 1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 2.7546 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4864 -4.5557 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 4.0839 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4463 4.4665 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 15 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 11 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 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9904236 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.08 10 0.03 11 -0.05 12 -0.14 13 0.2 14 -0.05 15 0.59 16 -0.15 17 -0.15 18 -0.15 19 -0.11 2 -0.57 20 -0.15 21 -0.15 3 -0.9 30 0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.28 5 0.14 6 0.14 7 0.02 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 3 cation 1 3 donor 5 1 11 14 17 19 rings 6 10 12 16 18 20 21 rings 6 3 4 5 6 8 9 rings 7 7 10 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 0097206C00000001 > <PUBCHEM_MMFF94_ENERGY> 66.4441 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.549 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17757873221412062541 10764073 3 16237516667368483953 11578080 2 17759214333672334256 12035758 1 16896238915903198627 12035759 4 17686634437082448790 12293681 160 18265064548145043430 12553582 1 18125163732050703059 12716301 132 17332797752653044040 12730499 353 18263925600554901467 12788726 201 17551517643341116845 13004483 165 17616511979283056467 13140716 1 18410017653996217849 13149001 5 18267040503436476990 13464514 151 18341337798091027253 14081887 123 17618197543582938626 14617773 55 17617386082410420530 14787075 74 18413389839442636364 15852999 172 17980194515265908224 16945 1 18189059711294253133 18981168 100 17532626011257759109 19930374 2 16901029483548268138 20567600 347 17909243008751172055 20600515 1 17629458814641312275 21524375 3 18052810639751545705 22112679 90 17765441945682051265 22182313 1 17404038400929593526 22907989 373 16894548961877305677 23388829 49 17613725812459858186 23419403 2 16472958738666808540 23526113 38 18198924667252778886 23557571 272 17766261094925370722 238 59 18198336458549197791 2748010 2 17116651380208467884 2803657 2 17979088088746001920 34934 24 18197499510856453990 352729 6 17692250063650866521 4409770 3 17186150410715168788 5262128 65 17916324795393851343 5845 1 15171330665799360181 6442390 28 18048042058449622467 6992083 37 16316121647202150402 70251023 43 18272368690036106271 7364860 26 18339629088670706147 7471813 234 18051674573767974455 81228 2 17035844435240907307 84936 182 18411133666919954085 > <PUBCHEM_SHAPE_MULTIPOLES> 425.17 4.93 4.66 1.38 5.31 0.29 -0.06 -0.17 -2.61 -3.63 2.05 -0.33 -0.09 0.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 930.705 > <PUBCHEM_SHAPE_VOLUME> 230.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022596: Nor-ketotifen
