137135
  -OEChem-05251313523D

 25 25  0     1  0  0  0  0  0999 V2000
    1.9642   -0.4609    0.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8578   -0.9084   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -0.4474   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809   -1.3813    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872    0.9652   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949   -1.2553    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905    0.7747   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697   -0.8296    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    1.2005   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    0.3984    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075    1.9442    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -0.5571    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -2.0054   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -0.5705   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -2.4155    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -1.0776    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.3680   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819    1.2036   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -2.2119    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858    1.4058   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845   -1.4539    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    2.1562   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    0.7298    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    2.9500    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9226    1.7628    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  2  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
137135

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
11
5
8
9
7
6
3
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.14
10 -0.15
11 -0.3
18 0.15
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.14
5 -0.29
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 4 hydrophobe
6 3 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000217AF00000001

> <PUBCHEM_MMFF94_ENERGY>
22.261

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18191861228858367346
10608611 8 18409444782436240236
10857977 72 17895198843639681441
12162725 195 18059576854168127297
12251169 10 18411699893780370106
124424 183 18263637364666670702
12696612 119 18262519307312205340
12932764 1 18340214071495379534
14648413 74 18410853252905433312
15219456 202 18409448094035081168
15775835 57 18058169595211916976
16945 1 18200597990547947871
17357990 137 16414934001249404536
17804303 29 18188779331539867510
17841504 4 18410571752158983922
19973954 147 18410292510285783116
20201158 50 18340487751058968534
20528008 55 18335136514303544711
20645464 45 18410859832663513975
20715346 28 18259982686557377181
21130352 189 18341607058597109216
21501502 16 18341328989144439943
23388829 49 17619348049299293511
2748010 2 18334574650549542701
369184 2 18408602565435530151
5084963 1 17895482435697691575

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
5.14
1.74
0.93
0.54
0.4
-0.01
0.21
0.93
0.9
0.23
-0.12
0.07
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
455.197

> <PUBCHEM_SHAPE_VOLUME>
129.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$