35412
  -OEChem-05032418463D

 27 27  0     1  0  0  0  0  0999 V2000
    0.9372   -0.3405    0.2459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3680    0.7279    0.3149 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0810    0.8628   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -1.6545   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -0.5926   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -1.7918    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613   -0.2026   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079    1.9152   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    1.0761    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -0.3638    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    0.7308    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    0.9664   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876    1.7912    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -2.5061    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -1.7033   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -0.5836   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948   -0.7046    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -1.8893    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746   -2.7101   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703   -0.2217   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -1.0573    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887    2.8572    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495    1.9681   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339    1.8362    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    1.9619   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122    1.1937    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840    1.0554   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
35412

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
17
7
11
20
15
22
12
4
10
19
16
8
13
2
3
24
5
14
21
18
9
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00008A5400000001

> <PUBCHEM_MMFF94_ENERGY>
6.4697

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17619913198085793169
12716758 59 18412268324296508450
12897270 3 18340486759079551430
13380535 76 18339073779226870439
14325111 11 18411136918304967296
14390081 3 18341328916225051816
16714656 1 18339645662627929834
16945 1 18336551628306845102
18185500 45 17690002657609512111
19973954 147 18339083795365008740
20653085 51 18337686234391854736
20871998 184 18199757018761186823
21040471 1 18337675200309628358
23235685 24 18411133598110670149
23552423 10 18333172777946746454
2748010 2 18337962168660423471
369184 2 18410854399519244066
5084963 1 18202284714404551522
6333449 129 18412823616149265088

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
3.68
2.01
0.67
2.09
0.14
0
-1.58
0.01
-0.95
0.02
0.01
0.01
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
351.398

> <PUBCHEM_SHAPE_VOLUME>
113

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$