25611
 OpenBabel05082101303D

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.0462    0.7981    1.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -1.2872    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    0.0146   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276   -0.9990    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -0.0785    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421    0.0908   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984   -1.2227   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    1.2802   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    1.4037   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -2.0861    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -1.6319   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    0.0845   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130   -0.7004    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -1.9195    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379   -0.2260   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123    0.2405   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896   -2.1282   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295   -1.1302   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545   -1.3713    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154    1.2751    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884    1.3783   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808    2.1738   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    1.4668   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    2.1716   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315    1.7435    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  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  7  1  0  0  0  0
  3  8  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
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  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>
25611

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
58
38
47
45
35
23
59
22
46
43
6
39
50
31
60
5
42
34
36
12
32
40
56
18
33
41
55
13
26
16
53
54
29
10
2
37
15
11
25
52
7
48
8
28
51
4
3
17
20
14
9
27
24
21
49
44
30
19

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
3 0.06
5 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 9 hydrophobe
3 3 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000640B0000003A

>  <PUBCHEM_MMFF94_ENERGY>
17.8574

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18334293158403655107
12897270 3 18337675324905969132
12932764 1 18338245941539628390
14390081 3 18260826024871358717
15310529 11 18341613758408455119
16714656 1 18334858359267962591
19973954 147 18334580161035015220
20201158 50 18271806791711083054
20653085 51 17967827010897508788
21040471 1 18262786377026257075
23552423 10 18334295361806468722
29004967 10 16845854589648692870
5084963 1 18411416185483741571

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.92
1.55
0.85
0.34
0.08
0.09
0.16
-0.79
0.11
-0.03
-0.07
0.09
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
329.129

>  <PUBCHEM_SHAPE_VOLUME>
114.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
