7824
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.7219   -0.3589    0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278    0.3518   -1.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060   -0.2396    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -1.2310   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410    1.0741    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646   -1.6051   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214    1.7199   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513   -0.4153   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    0.7041    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835   -0.6734    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854   -0.0482    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -2.1475   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497   -0.8677   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615    1.7571    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    1.0535    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -2.1121    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -2.3192   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925    1.0957   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608    2.0696   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905    2.6074   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    0.6887    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    1.6740    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    0.5488   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  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
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7824

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
6 0.06
8 0.66
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
4 3 4 5 6 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>
1

>  <PUBCHEM_CONFORMER_ID>
00001E9000000034

>  <PUBCHEM_MMFF94_ENERGY>
19.8547

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.252

>  <PUBCHEM_SHAPE_FINGERPRINT>
13839132 238 17774178828385531656
18185500 45 18046075018687603095
20653085 51 14548739542712640384
21040471 1 18194133910264514229
21922407 69 16662084432448569233
23235685 24 17704356562903667384
24536 1 17750254533486215663
29004967 10 16081357596752176554
5084963 1 18119836636800255739
54338 74 18193263324577929475

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
2.94
1.68
1.06
1.6
0.06
-0.11
0.62
0.76
-0.7
-0.21
0
0.18
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
318.948

>  <PUBCHEM_SHAPE_VOLUME>
109.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
