3015979
 OpenBabel05082101313D

 23 22  0  0  1  0  0  0  0  0999 V2000
    2.3499    1.0961    0.0585 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882    0.9465    0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965    0.3537   -0.2255 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4047   -0.7639    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407   -1.4656    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808    1.4429   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145   -2.1047   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    0.9007   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -0.4058   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.0534   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -0.3622    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -1.5391    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311   -0.9428    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346   -2.3098    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    1.8968    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866    2.2413   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141   -1.3940   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737   -2.7904   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326   -2.6968   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130    0.5321   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054   -1.0164    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712   -0.1203   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -0.9894   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  6  1  0  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  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
  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>
3015979

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
2 -0.57
20 0.06
3 0.23
6 0.06
8 0.45
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 7 hydrophobe
1 9 hydrophobe
3 1 3 6 hydrophobe
5 1 3 4 5 6 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>
2

>  <PUBCHEM_CONFORMER_ID>
002E052B00000031

>  <PUBCHEM_MMFF94_ENERGY>
24.5618

>  <PUBCHEM_FEATURE_SELFOVERLAP>
29.099

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18341608239538893024
14325111 11 18335421235996333004
16714656 1 18334858303106489492
18342897 137 18271817791475587110
20871998 184 18341059625975504095
21040471 1 18335979800635021440
21501502 16 18266175213829423272
23235685 24 18337951190729419433
23552423 10 18042404802030236700
5084963 1 17750244624928254524
528862 383 17751350682054450450
6333449 129 18340763836083616884
68250623 7 18268430324746239924

>  <PUBCHEM_SHAPE_MULTIPOLES>
183.2
3.82
2
0.84
2.52
0.54
-0.01
-0.47
0.15
-0.98
0.22
-0.13
0.22
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
319.913

>  <PUBCHEM_SHAPE_VOLUME>
121.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
