89274
 OpenBabel05082101313D

 25 24  0  0  1  0  0  0  0  0999 V2000
    0.1439    2.5626    0.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    0.9290   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885   -0.3428   -0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    1.3675   -0.2162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0641   -1.5598   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173   -1.9098    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    0.3452    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723   -0.1883   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -1.2035   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655    0.8145    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880    1.7427   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -0.1728   -1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546   -0.5563   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    1.6111   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -1.5818   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033   -2.4079   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -2.0903    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -2.8320    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -1.1398    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    0.0834    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762    2.3828    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460    0.0976   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -2.1202   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -1.4604    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722   -0.8205   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  6  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  3  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
89274

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
20 0.15
21 0.4
22 0.15
4 0.42
7 -0.29
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 6 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00015CBA00000021

>  <PUBCHEM_MMFF94_ENERGY>
13.4257

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
20711978 78 17836089240159096887
22082395 3 18336830788269640597
23552423 10 18261113027681891564
241688 4 18342163436997249817
29004967 10 18196373838756944818
66348 1 18411134761999458094

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.02
2.35
0.9
2.08
0.6
0.06
-1.34
-0.38
-0.5
0.65
-0.25
-0.22
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
324.472

>  <PUBCHEM_SHAPE_VOLUME>
115.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
