316554
  -OEChem-04262402433D

 27 27  0     1  0  0  0  0  0999 V2000
   -0.0721    0.0163    0.2865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2677    0.7483   -0.3342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3570   -1.4438   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -0.1615    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786   -1.5820   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    0.4888   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519    2.1714    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179   -0.3637    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701    0.1261   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    0.1263    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667    0.7697   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228   -2.1416    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.6814   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900   -0.0311   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    0.0496    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -2.1559    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404   -2.1124   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    1.5354    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    0.4556   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    2.8062   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677    2.6092   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235    2.2037    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -1.4099    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041   -0.3387    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    0.0813   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    1.1598    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715   -0.4967    0.2434 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 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  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
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  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  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>
316554

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
18
11
13
5
6
3
17
16
4
15
14
7
8
2
12
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
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>
0004D48A00000001

> <PUBCHEM_MMFF94_ENERGY>
10.3225

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18270397187892172026
12932764 1 17489297595133398062
13024252 1 15719391741658717129
14325111 11 18338234869319453184
16714656 1 18410854382297202763
16945 1 18411414012130173491
20871998 184 18272655691928624207
21040471 1 18194964037137871369
23235685 24 18339072688352721493
23402539 116 18271514347688267133
23552423 10 18043248144269901006
2748010 2 18123460846158012583
29004967 10 16343710957927470098
369184 2 15267344028441324918
5084963 1 18202563986052437912

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
4.51
1.76
0.66
4.84
0.42
0
-0.05
-0.1
-1.38
0.04
0.03
0.01
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.145

> <PUBCHEM_SHAPE_VOLUME>
113.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$