2724897
 OpenBabel05082101313D

 24 23  0  0  1  0  0  0  0  0999 V2000
    2.1592    0.5728   -1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    1.3872    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    0.3665    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256    0.7149   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723   -0.3718   -0.2092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1099   -0.3165    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -1.3899    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057   -0.9631   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    1.8905    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    2.1648   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317    0.9230    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   -0.3418    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133    0.2710   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    1.4949   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587   -0.9078   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565   -1.1190    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573    0.1582    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9887   -1.8833   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -0.9052    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   -2.1542    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853   -1.4798   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199   -0.2145   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546   -1.6968    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    1.0251   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  6  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2724897

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
12
3
38
31
29
27
22
36
14
33
11
23
24
39
2
21
34
6
26
13
35
16
9
37
20
5
18
19
28
25
30
8
10
17
15
7
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
24 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 8 hydrophobe
4 2 3 4 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
002994210000000C

>  <PUBCHEM_MMFF94_ENERGY>
3.5945

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 7925632245399766103
10857977 72 17132112429150107699
12897270 3 16732984227973630475
14128692 85 18336549309325159666
14390081 3 12540686033825607311
15310529 11 18334296469860266205
20653085 51 13262689109858415827
23552423 10 18115307774053917987
23552449 11 17774714376610985529
29004967 10 16773793658610943768

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
4.33
1.37
0.92
1.55
0.01
-0.02
2.24
-0.56
-0.1
0.08
-0.24
-0.11
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
278.964

>  <PUBCHEM_SHAPE_VOLUME>
105.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
