31241
 OpenBabel01122615033D

 25 24  0  0  1  0  0  0  0  0999 V2000
    1.3252    2.1598    0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -0.2489    0.1782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4139   -0.8832   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    0.0135    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -1.1632   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262   -0.6094   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    1.1060   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842   -0.6709    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973    0.2961    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -0.0757    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049   -1.8509    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -1.0798   -1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823    0.1771    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984    0.9959   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -1.2934   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527   -2.1579    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -1.5765    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283   -0.7985   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341    1.0958   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789   -0.5295    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -1.4030    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599    0.2777   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426    0.4835    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141    1.2594   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397   -0.1702   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  1  0  0  0
  3  4  1  0  0  0  0
  3 11  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
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 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>
31241

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
20
62
12
44
30
67
53
32
65
52
17
42
4
60
55
7
5
39
66
2
37
49
40
59
51
58
54
6
63
18
61
10
64
48
13
23
31
68
11
8
16
45
34
22
50
56
21
14
27
26
33
29
36
9
19
28
3
38
47
35
15
46
41
43
25
24

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
19 0.06
2 0.06
7 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 8 hydrophobe
1 9 hydrophobe
5 2 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>
00007A0900000001

>  <PUBCHEM_MMFF94_ENERGY>
2.9407

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18187645778037921538
10219947 1 18343584014679134966
11062470 55 16558745698346404523
12932764 1 17313372449049988043
13922767 16 18410852153298859961
14325111 11 18338237171538091831
14390081 3 18339081618027514773
14993402 34 18343308058867184238
18342897 14 18335422343970885617
20671657 1 18191595352501314477
20871998 22 18269559330136217510
3248919 1 17274836769835663671
9939556 21 18271522100072834559

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.14
1.48
0.67
4.09
0.84
0.01
-0.9
-0.51
-0.94
0.05
-0.03
0
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
319.541

>  <PUBCHEM_SHAPE_VOLUME>
117.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$