79758
  -OEChem-10091910273D

 40 39  0     0  0  0  0  0  0999 V2000
   -8.1601    0.3715    0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1642   -0.3016    0.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    0.3900   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -0.4084   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169   -0.4896   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315    0.4183   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880    0.3617    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -0.4296   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4766   -0.4663    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558    0.4512   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7482    0.3878    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590   -0.3462   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0122   -0.4633   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0084    0.5245    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    1.0549   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723    1.0336    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -1.0861   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714   -1.0471    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -1.1691    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -1.1101   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    1.1309    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365    1.0115   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710    0.9798    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982    1.0514   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -1.1298   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985   -1.0282    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882   -1.0932   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761   -1.1468    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    1.0638   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261    1.1453    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7610    1.0075    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7527    1.0896   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222   -1.0131   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517   -1.0075    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0495   -1.0465   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0469   -1.1509    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    1.1498   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9914    1.1711    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9382   -0.2106    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9354    0.2898    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 39  1  0  0  0  0
  2 14  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79758

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
13 0.28
14 0.28
2 -0.68
39 0.4
40 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0001378E00000001

> <PUBCHEM_MMFF94_ENERGY>
0.8229

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17988928890488657803
12091667 2 18408323290109679563
13533116 47 18041269977445448714
14123256 10 18411418405791897073
14251764 18 18410292497289851753
14251764 46 18410856563934776358
17834076 25 18410575088958046215
18006028 8 17989487424456511153
20621476 8 18186237316432716310
22224240 67 18407757053884239450
23402539 116 18272646870519089127
23521765 1 18341895194640646149
33684 2 18410573980914577611
42788 4 18410293614403400197
59567204 34 17774445976475645489
8209 1 18410855464433685100

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
25.05
0.78
0.61
0.05
0
0
-0.5
-0.82
-0.01
0
0.01
0
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
491.11

> <PUBCHEM_SHAPE_VOLUME>
179.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$