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Showing structure for CHEM024373: N-Acetylanonaine
78411088 -OEChem-03252301503D 40 44 0 1 0 0 0 0 0999 V2000 3.4660 0.5345 0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 2.9216 0.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9880 -1.1497 0.9468 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7427 0.5110 -0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 -0.1884 0.1555 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2228 0.6900 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2811 -1.3905 -0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3441 2.1014 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0491 0.0525 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6595 1.7936 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 2.7294 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0258 -2.1467 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1102 -1.4297 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 0.9024 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7979 2.9051 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 2.2777 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9318 -0.0689 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 -3.5447 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2331 -2.1768 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1336 1.8085 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 -4.2541 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2474 -3.5721 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2056 0.6939 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 -0.5585 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 -1.0639 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1497 -2.0564 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 1.5828 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6342 2.2743 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0751 2.9345 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 3.6798 -0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7265 3.9871 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -4.0859 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 -1.6983 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7602 1.8764 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7787 1.8680 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 -5.3370 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1307 -4.1248 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3524 0.8285 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1794 1.6604 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0560 0.1261 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 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 5 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 24 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 15 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 78411088 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.36 10 0.3 11 0.14 12 -0.14 14 0.08 15 -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 3 -0.57 31 0.15 32 0.15 33 0.15 36 0.15 37 0.15 4 -0.66 5 0.44 6 -0.14 7 0.14 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 1 2 14 16 20 rings 6 12 13 18 19 21 22 rings 6 4 5 6 8 10 11 rings 6 5 6 7 9 12 13 rings 6 6 8 9 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 04AC755000000001 > <PUBCHEM_MMFF94_ENERGY> 69.1402 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.85 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 17623548150223622672 10411042 1 17834677097957388167 10493431 412 18196655317897117865 10693767 8 18059572451521272830 10967382 1 18411134731960774924 1100329 8 18124031497109732224 11578080 2 16662038119731989935 11680986 33 18051119298826152344 12553582 1 17547860650560669582 12592029 89 18410295821631481864 12788726 201 17256236572004353746 13140716 1 18195802096974112680 13583140 156 16735200890639222876 138480 1 18122906425883040582 14178342 30 17259610973037524176 14223421 5 18335703789188897197 14790565 3 18266187308157233165 14866123 147 18123185981489905202 15042514 8 18049159166368415002 15309172 13 18340211907143176641 15420108 30 18131081445866785979 15927050 60 18341334508378408374 16728300 4 17679833008787787562 16945 1 18339066189961753116 19591789 44 18194684988801975631 19930381 70 18410291372055905835 20028762 73 17768537436572933023 20645477 70 18335411328023317135 20739085 24 18264507125477259969 20905425 154 18195815072154612556 21197605 99 17904498642433542883 21421861 104 18261957323757866777 221490 88 18192435169184361787 2334 1 17690275336593329876 23366157 5 18042413417460410356 23419403 2 17824527596146422607 23557571 272 16831776155473988558 23559900 14 18121208792825231929 238 59 17830406775130291037 2748010 2 18195235625152646756 3091708 16 9258555867809760418 335352 9 18339643438425851044 350125 39 18410857620940063744 43471831 8 18410294700719091120 58807428 26 18340193211155565392 59755656 215 18335986376240345517 6438718 38 17484247713882904142 6669772 16 18271815640055713934 7364860 26 18338797801692137162 81228 2 17332790055781264971 8272917 22 18341055129756408397 9709674 26 18192428572457408511 > <PUBCHEM_SHAPE_MULTIPOLES> 450.74 6.55 5.05 0.73 6.31 2.32 -0.02 -1.17 0.82 -4.74 -0.24 0.22 0.16 0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 1018.955 > <PUBCHEM_SHAPE_VOLUME> 234.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024373: N-Acetylanonaine
