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Showing structure for CHEM034634: N-Acetyldehydroanonaine
5315739 -OEChem-03252313113D 38 42 0 0 0 0 0 0 0999 V2000 -3.4755 -0.4503 0.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3085 -2.8359 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0191 0.8561 1.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7078 -0.6219 -0.1397 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 -0.6868 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2704 -2.1127 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 0.0586 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 -2.8186 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0339 -0.0089 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 -1.9982 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 1.4395 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1672 -0.8506 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 -2.8857 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 1.4567 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 2.1485 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -2.2271 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9085 -0.0074 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2448 2.2381 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1772 3.5552 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1829 -1.6993 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 3.6361 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9979 4.2965 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1602 -0.4818 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 -2.9581 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5323 -3.8074 -0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6207 -2.4910 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4404 -1.9348 -1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 -3.9684 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 2.0352 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2336 1.7943 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 4.0924 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8376 -1.7736 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8031 -1.7118 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1401 4.2002 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9622 5.3811 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9028 0.3218 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9523 -0.7412 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5694 -1.3477 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 18 2 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5315739 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 1 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.36 10 0.3 12 0.08 13 -0.15 14 -0.15 16 0.08 17 0.57 18 -0.15 19 -0.15 2 -0.36 20 0.56 21 -0.15 22 -0.15 23 0.06 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 34 0.15 35 0.15 4 -0.48 6 -0.14 7 0.12 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 1 2 12 16 20 rings 6 11 15 18 19 21 22 rings 6 4 5 6 7 8 10 rings 6 5 6 9 12 13 16 rings 6 5 7 9 11 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 00511C9B00000002 > <PUBCHEM_MMFF94_ENERGY> 85.9855 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.847 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 18193268599452098211 10319926 262 18196628767627626226 10411042 1 18266462185868874878 10616163 171 18338518530429288326 10967382 1 17906173202161210317 1100329 8 18193559106360209275 11578080 2 16985992805728540331 12173636 292 18049722918985193100 12293681 4 18115037397478786427 12403259 226 18343579655714376738 12553582 1 18265911309168034911 12788726 201 18261109660295806002 13140716 1 18121221140898639995 138480 1 15744162243741252773 14081887 123 18340196402237177360 14178342 30 18264198137350994576 14223421 5 18341611465207272066 14363568 33 17470755641168933672 14790565 3 18265913495323024805 14955137 171 18192169284891943907 15042514 8 18337390444257504552 16087824 20 18338239250951746197 16945 1 18410300241184685503 18785283 64 17759534648175245123 19591789 44 18338800125438450748 20510252 161 18342175523019500560 20739085 24 18047775942012348217 20905425 154 18341333284402107286 21029758 11 18338510954006913871 21197605 99 17979649936032662369 21267235 1 18338245975725845550 22113638 7 18125435564588788935 2334 1 17690000454380869063 23366157 5 17322382057274720068 23402539 116 18342450478114880870 23419403 2 17488726978257549080 23557571 272 18271534108948827516 23558518 356 18117568335801645842 23559900 14 17979629358200508659 238 59 16383646001932726565 2748010 2 18267028249683531271 283562 15 18409730655754640418 3091708 16 9276834131972295929 335352 9 18410293657574885975 34934 24 18410848863375432487 350125 39 17905896876728909832 352729 6 17907015071596292183 3886686 26 15680246185848524265 5939293 188 18050850214967221126 6443956 14 18265051512855847381 7097593 13 17537981586384176858 7364860 26 17762058035528561869 81228 2 18261966162520947600 84936 182 17333922063506688256 9709674 26 18054788390908774286 9777508 108 18196084452466773712 > <PUBCHEM_SHAPE_MULTIPOLES> 450.74 6.54 5.09 0.68 5.82 2.76 0.03 -1.44 0.11 -4.5 -0.05 0.28 0.04 0.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 1030.782 > <PUBCHEM_SHAPE_VOLUME> 232.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM034634: N-Acetyldehydroanonaine
