44471442
  -OEChem-05052417063D

 23 22  0     1  0  0  0  0  0999 V2000
    0.9557    0.5822   -1.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2436   -1.8938    0.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1596   -0.0798    0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -0.0828    0.3316 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8459    0.3218   -0.0270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6465    0.9775   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539   -1.4613   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -0.7210    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986    2.3573    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -0.1739    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    1.2613    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727    1.0594   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465    0.6520    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -1.4242   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425   -2.2249    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -1.1554    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794   -1.5129   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980    2.3031    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    3.0196    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    2.8200    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    0.8440   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -2.7595   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031   -0.7624    0.7310 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>
44471442

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
02A6949200000001

> <PUBCHEM_MMFF94_ENERGY>
14.3547

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18199759037574832486
18185500 45 18049164659188741127
19021347 4 18051415072044189297
20711978 78 15337744611137727726
20871998 184 18273214213786503039
21040471 1 18123481483354648021
21930827 45 17914926177975202181
23211744 25 16388482263930322823
23211744 41 17700688463238201933
23552423 10 18114180890631251890
23552449 1 18342171193544857432
23552449 11 17623856025556347611
5084963 1 17822864052323097753

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
3.26
2.05
0.85
2.26
0.18
0.23
-0.26
-0.6
-1.93
-0.2
0.19
-0.15
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
302.102

> <PUBCHEM_SHAPE_VOLUME>
108.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$