517970
 OpenBabel05082101313D

 41 40  0  0  0  0  0  0  0  0999 V2000
   -0.3438    1.7131    1.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147    1.9202   -0.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409   -0.0692   -1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    1.4051   -1.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -1.0561    1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615   -0.2832   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    0.0061    2.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476   -1.1377    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    2.3096   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234   -1.7578    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194    1.3922    1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -2.2177   -0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393    1.9555   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114   -1.9705    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426   -2.2097   -2.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -0.4192   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -0.6619   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325   -2.0303    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607   -0.8633    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    1.5005   -2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7390   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698    0.0783   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063    0.2839    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853    0.0011    3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -0.2406    2.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523   -1.3429    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142   -0.1884   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    2.3238    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    3.3456   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -2.3467   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220   -2.1435    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    2.1260    2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558    1.4821    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -3.2015   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639   -2.0767   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -1.4244    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332   -1.6298    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514   -3.0332    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   -2.3833   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064   -1.2515   -2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -2.9986   -2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
517970

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
44
40
42
1
53
24
33
12
3
11
48
21
14
41
6
55
18
54
28
7
20
57
27
35
43
16
15
49
45
38
9
8
30
10
23
22
47
4
26
19
34
31
56
13
5
46
50
29
32
51
25
39
37
36
52
17

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
13 0.66
2 -0.57
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 15 hydrophobe
1 2 acceptor
4 5 7 8 12 hydrophobe
5 3 4 6 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0007E75200000028

>  <PUBCHEM_MMFF94_ENERGY>
4.6748

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18264786358380418900
12400796 359 16485557948099625514
14251711 518 17979954718672638066
14817 1 16028642499384721411
15881359 60 18120386362596650491
19777482 4 18262226742529482638
20606313 34 18114753611777599178
23419403 2 17055223637012556283
23526113 38 16950837119499619283
23598294 1 16982984645152227273
2803657 2 18268441289734631558
568465 68 13179700179775828213

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
4.44
3.16
2.29
1.9
0.26
0.27
-3.73
-0.06
0.05
-0.57
-0.99
-0.28
-2.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
542.984

>  <PUBCHEM_SHAPE_VOLUME>
188.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
