6992611
 OpenBabel05082101313D

 24 23  0  0  1  0  0  0  0  0999 V2000
   -2.1595   -0.5811    1.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -1.3955   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -0.3522   -0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -0.7450    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670    0.3733    0.2130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0974    0.3171   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681    1.3940   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725    0.9894    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -2.1629    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -1.9085   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    0.3583   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -0.8955   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -1.5278    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448   -0.3232    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564    0.8995    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.1355   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    1.1100   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728    2.1646   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    0.9132   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    1.8788    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    0.2590    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363    1.4877    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011    1.7427   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136   -1.0278    0.4487 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  1  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>
6992611

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <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>
006AB2E300000011

>  <PUBCHEM_MMFF94_ENERGY>
3.787

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18267579109367597173
10857977 72 17968106359954844753
12897270 3 13758059797207858213
12932741 1 18263658263882587655
14390081 3 18341048536385821917
15775835 57 18201715154517826884
20651381 22 16661219177090581934
20653085 51 17846228803499441160
21028194 46 18342461456325141046
21040471 1 18413668019789177062
21293036 1 17274812575947327157
23552423 10 11095874973631627094
29004967 10 7925616796233311606

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
4.29
1.39
0.92
1.44
0.01
0.02
2.22
0.57
-0.08
-0.07
-0.23
-0.1
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
279.013

>  <PUBCHEM_SHAPE_VOLUME>
105

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
