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Showing structure for CHEM043706: ambutonium
8277 -OEChem-10101915143D 50 51 0 0 0 0 0 0 0999 V2000 0.3308 -0.4883 2.6465 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 1.1209 -0.2766 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8085 1.4784 2.4591 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 0.3100 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8408 0.8665 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 0.1512 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6463 0.5809 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2307 1.0876 -1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1744 2.5834 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 -1.3466 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 0.8469 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 0.3126 1.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8075 -0.8386 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0478 -1.7110 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9300 0.3892 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 -2.2036 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6034 1.8685 -1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 -3.0546 -1.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 1.0121 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 -3.5473 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7668 2.4915 -1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7289 -3.9726 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0116 2.0632 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 0.3620 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 -0.7286 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 0.8520 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7728 1.9128 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4228 1.2332 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6832 0.6297 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4766 1.7959 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2047 1.4033 -2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 0.0778 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0404 2.6035 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1067 3.0896 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 3.0834 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8174 -1.1789 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1310 -1.5478 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7291 -0.9455 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3896 -1.0284 -1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0304 -0.3978 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 -1.9126 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6798 2.2564 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7362 1.6740 3.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 2.2000 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 -3.3853 -2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0623 0.6847 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6834 -4.2621 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 3.3104 -2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 -5.0183 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9172 2.5496 -1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 18 45 1 0 0 0 0 19 23 2 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 M CHG 1 2 1 M END > <PUBCHEM_COMPOUND_CID> 8277 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 18 55 57 44 43 17 27 21 16 36 30 37 54 38 7 15 52 47 49 48 26 29 50 42 53 56 32 24 33 31 51 45 1 41 2 23 19 39 28 25 12 9 5 46 22 11 10 40 6 8 13 35 3 20 14 34 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.57 10 -0.14 11 -0.14 12 0.57 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -1.01 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.8 39 0.15 4 0.5 40 0.15 41 0.15 42 0.15 43 0.37 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 6 0.35 7 0.5 8 0.5 9 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 cation 1 3 donor 6 10 14 16 18 20 22 rings 6 11 15 17 19 21 23 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> 2 > <PUBCHEM_CONFORMER_ID> 0000205500000004 > <PUBCHEM_MMFF94_ENERGY> 104.3966 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10871710 139 17396442953009346492 10922049 32 18187365385261210885 11101153 10 17324923050855837124 11370993 70 18340201908248003396 11421498 54 17916021262098747793 11488393 25 18193849137075323507 11578080 2 17699847628964202712 11833330 49 17903067073433779245 12422481 6 18120686710024099267 12516196 113 9150878495236858317 12553582 1 17471863970634009478 12592029 89 18262518065950489034 12714826 92 17912375513110183570 12788726 201 17972312086452303090 13004483 165 17907006640586566046 13149001 5 17773298218287534913 133893 2 17764883398070439834 13681431 1 17477753590419506607 14251751 93 18410282606270300143 14251764 3 18263373503166036708 15163728 17 18045519529055906941 15502722 9 18123467172855895053 16752209 62 18269264819728242966 16945 1 18188772884888564009 17349148 13 17632020741501274940 17357779 13 17483384601793011271 17980427 23 17105600884844556437 1813 80 17402913596129154942 18915476 22 18122917421579625689 192875 21 17632860794150003000 19930381 70 17977102358225431030 20197701 30 18339350873268374182 20602899 9 18272092668992043410 20645476 183 18409718565210763906 20905425 154 17317593284825681924 21033648 29 18338781348111244104 21285901 2 17985550202335451799 21344244 246 18127965300384487046 21524375 3 18040996206864768733 22907989 373 18123774181033554548 23114952 82 17905320728831904029 23227448 37 18264486363710891692 23419403 2 17688922641281697219 23558518 356 17825663623987088120 23559900 14 17688009939572614269 298252 57 18261386732836183329 3298306 158 18265616485628465894 3729539 64 18051424967892166886 4340502 62 17985297147599826747 532947 4 18051693244281363390 5845 1 17051937329811767214 6138700 20 17906733605801133206 68419 9 17609453385014772649 69090 78 18408037429175119044 7164475 11 18046625887135313486 7364860 26 17903912262941982013 81228 2 17834934731670118491 > <PUBCHEM_SHAPE_MULTIPOLES> 457.5 6.81 4.01 1.82 5.86 4.28 -0.85 -5.27 1.78 -1.95 1.33 -0.18 -0.13 0.69 > <PUBCHEM_SHAPE_SELFOVERLAP> 962.415 > <PUBCHEM_SHAPE_VOLUME> 257.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043706: ambutonium
