520895
  -OEChem-10271503183D

 21 21  0     1  0  0  0  0  0999 V2000
    0.0000    1.6180    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330   -1.2128    0.8024 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   -1.2132   -0.8017 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101    0.4486    0.5484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3100    0.4483   -0.5484 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4472    0.4324   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    0.4323    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -0.4769   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771   -0.4768    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    0.8122    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849    0.8116   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529    1.4471   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    0.1265   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530    1.4470    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100    0.1264    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931   -0.2521    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -1.5366   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450   -0.3305   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932   -0.2518   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134   -1.5365    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453   -0.3303    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520895

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
20
36
31
9
16
25
26
11
17
35
34
33
2
10
18
8
7
21
29
15
13
22
6
30
5
12
32
19
14
24
4
27
23
28
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.46
2 -0.23
3 -0.23
4 0.46
5 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 8 hydrophobe
1 9 hydrophobe
5 1 2 3 4 5 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>
0007F2BF00000001

> <PUBCHEM_MMFF94_ENERGY>
7.3452

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412831295745832781
11062470 55 9511462216715783467
12032990 46 18410580586516379975
12897270 3 17603301540053158028
14325111 11 18410857659183254244
14993402 34 18341890814138001391
15310529 11 17241035531360102164
15775835 57 18410575088958052711
16714656 1 18341892982864455044
16945 1 18410846668330132868
19021347 11 18114179679651123210
20201158 50 17894349964749427083
207724 885 18343022215586772037
21293036 1 18259706722203087732
23235685 24 18410852165888258757
23402539 116 18059565876136740812
23552423 10 18122055674445041268
29004967 10 17676487233211120697
5084963 1 18408885143939325985
528862 383 17968649419899362050

> <PUBCHEM_SHAPE_MULTIPOLES>
196.76
5.03
1.46
0.91
0
0.11
0
-0.63
0
0
0
0
-0.15
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
334.323

> <PUBCHEM_SHAPE_VOLUME>
132.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
