5365777
  -OEChem-09152620063D

 39 39  0     0  0  0  0  0  0999 V2000
   -2.1767    0.0994    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510    1.6970    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970   -1.8688   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338    0.9495   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502    1.1332   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564   -2.0820    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529   -1.3513    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299    2.6822    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -1.3316   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    2.3325   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711   -2.2765    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012   -0.0295   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326   -1.7172   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    4.1308    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -2.3678    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210    0.4894    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695    0.1778    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430    2.1737    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974    0.8862    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -1.2028   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342   -2.8181   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    0.4379   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    1.0512   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    1.9129   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    0.8435   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -2.9745    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   -1.2578    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    3.1230   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045   -3.2858   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    0.2471    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046   -2.7680   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0103   -1.1067   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663   -1.5489    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472    4.3259    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    4.8039    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    4.3893   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204   -2.8830    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860   -1.9312    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171   -3.1099   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5365777

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
6
4
3
5
7
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.14
10 -0.29
11 -0.29
12 -0.29
13 0.14
14 0.14
15 0.14
2 0.14
28 0.15
29 0.15
3 0.14
30 0.15
4 0.14
5 0.14
6 0.14
7 -0.28
8 -0.28
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051E01100000002

> <PUBCHEM_MMFF94_ENERGY>
19.328

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266461103504766214
10989021 7 18411981390564505875
12553582 1 18338809990814734424
13140716 1 18337677403685886859
13618510 140 17186722160998362381
138480 1 15024149214671245042
13897977 150 17906171003428338915
1420 336 18192154793603422778
14251711 518 18046347427062484467
14251717 144 17980474882642171095
14251745 187 17982151349953237882
14817 1 15743337279376518167
16945 1 18122914388889745899
19930374 2 17112099380579269309
20606313 2 18339078310481067551
20645477 70 17903907104965905639
22802520 49 17265544547444774382
2334 1 18410298020638893279
23419403 2 17393554390055044532
257057 1 18410849958275094622
2748010 2 18411695487022371204
2897 32 17185034960342301580
5939293 188 18267866262153539802
6443956 14 18410575111097800493
66348 1 17978236276424420615
7364860 26 18052540168560207689

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.63
4.61
0.8
0.47
3.94
0.01
-3.87
0.27
-0.42
-0.53
0
0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
597.039

> <PUBCHEM_SHAPE_VOLUME>
182.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$