12302455
  -OEChem-12282219413D

 26 27  0     1  0  0  0  0  0999 V2000
   -1.8051   -0.1659   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -0.4407   -0.5667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6415    0.5531    0.5852 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7973   -1.1911   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    1.6788    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -1.2535    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551    0.6412   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577   -0.1938   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118    1.1303    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425   -0.7584   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389   -0.0821   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509    0.2467    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -1.8826   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775   -1.7853    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680    2.4040    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    2.2093   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286   -1.8249    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -1.9593    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914   -0.8406    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981    1.1255   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883    0.0038   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542    1.4284   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    1.8394    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -1.2363   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -1.5066    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    0.0139    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12302455

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
10 0.14
11 0.1
12 0.1
2 -0.19
23 0.15
3 -0.19
4 0.23
5 0.23
6 0.09
7 0.09
8 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 6 7 hydrophobe
7 1 2 3 4 5 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00BBB87700000001

> <PUBCHEM_MMFF94_ENERGY>
44.7011

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18060700585100661134
10857977 72 18412821408572985530
12032990 46 18341339933032482934
12138202 97 17895183377589276783
12716758 59 17968089811619939707
12897270 3 18410292484573741878
12932764 1 16877936139981930793
14325111 11 18410011073995238276
15310529 11 18041847336338667372
16945 1 18339645542331753416
19973954 147 18261392303619912101
20201158 50 18410290272560368703
20715346 28 18339635754159405688
21040471 1 18125998518984571440
23402655 69 18198043800032147165
23552423 10 18260830435818498384
2748010 2 18339920527718491852
29004967 10 18412547630008701730
369184 2 18259984872695730747
5084963 1 18114468958292883241
528886 8 18340762654777680553

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.23
1.48
0.83
0.86
0.24
-0.01
-0.96
-0.25
0.08
0.15
-0.36
-0.02
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
421.239

> <PUBCHEM_SHAPE_VOLUME>
120.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$