547907
 OpenBabel05082101313D

 21 20  0  0  1  0  0  0  0  0999 V2000
   -2.0230   -0.0092   -0.9769 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113   -0.3489    0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    1.6419   -0.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -0.9588    0.3432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2284   -0.0616    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262   -2.1182   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    0.5431    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    1.2411    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    0.0707   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454   -1.3658    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    0.7481    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   -0.6458    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567   -1.8006   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -2.8347   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552   -2.6657    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    2.0023    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622    0.7891    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785    1.7429   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    0.2367   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -0.7265   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703    0.9780   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  1  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
547907

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
13
33
15
35
40
26
29
17
10
37
23
30
6
19
27
14
18
21
5
34
20
38
4
24
25
3
36
32
22
11
9
16
28
39
2
31
12
1
7
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
2 -0.43
3 -0.57
4 0.23
5 0.06
7 0.66
8 0.23
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 6 hydrophobe
1 8 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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00085C430000000F

>  <PUBCHEM_MMFF94_ENERGY>
15.8064

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 8286195033187089335
15310529 11 17604151527219171930
15775835 57 17894905209600136589
20211469 26 12103850029455168980
20651381 22 12035453826354378013
20653085 51 18334301993135669033
21040471 1 18339067255203157507
23235685 24 18337105679404566185
24536 1 18050829298381323233
5084963 1 18131345354073360335

>  <PUBCHEM_SHAPE_MULTIPOLES>
177.33
3.76
1.68
0.97
1.09
0.53
-0.03
-1.16
0.93
-0.48
0.12
-0.16
0.02
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
312.474

>  <PUBCHEM_SHAPE_VOLUME>
118.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
