57223857
  -OEChem-05102407433D

 23 22  0     1  0  0  0  0  0999 V2000
    0.9779    0.4295   -1.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184    2.3707    0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -0.2740    0.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090   -0.0372    0.3424 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8662    0.2514   -0.0476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1382   -1.3611   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097    1.1458   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456   -0.8353    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682   -1.6899    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377   -0.1128    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    1.2002    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822   -1.3334   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977   -2.1876    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657    1.2416   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242    1.0147    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -1.2019    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697   -1.6706   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853   -1.6468    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267   -2.7021   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -1.0066   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114    0.6172   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    3.0725    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543   -0.9830    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57223857

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
2 -0.68
21 0.4
22 0.4
23 0.4
3 -0.68
5 0.28
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
03692AB100000001

> <PUBCHEM_MMFF94_ENERGY>
14.4178

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 17896315990108126598
18185500 45 18192998342260070991
20711978 78 15338021670856422574
20711985 344 18126316144785259391
20871998 184 18273213092805326527
21040471 1 18051705338513070965
21930827 45 17771372814555505289
23211744 25 16604657223629461951
23552333 60 17750235979032318143
23552423 10 18113900489322596682
23552449 1 18341889688545580216
23552449 11 17840028777626413899
29004967 10 18120373426160741715

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
3.43
1.92
0.85
1.45
0.91
-0.24
-1.62
0.47
-1.35
0.26
0.21
0.08
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
302.088

> <PUBCHEM_SHAPE_VOLUME>
108.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$