12675
  -OEChem-04252412183D

 17 16  0     0  0  0  0  0  0999 V2000
   -0.5039   -1.8801    0.9557 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137   -1.8692   -0.9672 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    0.4194    1.6962 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412   -1.1974    1.1124 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.4324   -1.6864 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   -1.1947   -1.1174 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    1.5960   -0.8099 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    1.2638    0.3447 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511   -0.0448   -1.3242 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    1.5896    0.8383 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869   -0.0494    1.3167 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046    1.2654   -0.3723 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -1.0514   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -0.2819    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526   -0.2805   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169    0.6463   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166    0.6364    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12675

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.34
10 -0.34
11 -0.34
12 -0.34
13 0.68
14 0.68
15 0.68
16 1.02
17 1.02
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000318300000001

> <PUBCHEM_MMFF94_ENERGY>
6.7124

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11318235562363024290
12808571 1 17559141854778834481
13024252 1 13407618009484613804
13027679 85 16376055050921657283
13299463 15 16557909090325037380
14817 1 11008809926285304297
15775835 57 18410284817899187676
16945 1 18410583885051133383
19837323 101 18198916970439288698
20511035 2 17461696447113967036
21922407 69 18336250302138888019
22802520 49 17774178871440472436
23402539 116 17772170158206957358
23419403 2 16311690834591325402
2748010 2 17606095326464499892
430814 3 18409726257396756303
5084963 1 18190994907425220486
528886 8 18343027666153413486
63268167 104 18261098660884566860

> <PUBCHEM_SHAPE_MULTIPOLES>
262.57
3.41
1.62
1.36
0
0.25
0
-1.07
-0.01
0
0
-0.01
0.09
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
559.776

> <PUBCHEM_SHAPE_VOLUME>
144.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$