57288231
  -OEChem-04252410553D

 23 22  0     1  0  0  0  0  0999 V2000
    0.9705    0.5942    1.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -1.9242   -0.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -0.0733   -0.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172   -0.0818   -0.3309 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8401    0.3320    0.0104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6585    0.9696    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366   -1.4613    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -0.7044   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334    2.3493   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -0.1776   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753    1.2730   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592    0.6315   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    1.0559    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113   -2.2159   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398   -1.4177    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -1.5284    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -1.0965   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    2.8208   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    3.0053   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    2.2921   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797   -0.2471    1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580   -2.7894    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067   -0.7505   -0.7129 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>
57288231

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
036A262700000001

> <PUBCHEM_MMFF94_ENERGY>
14.6829

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17543350458300794789
12716758 59 18268146466178652986
137420 1 10543940421592383203
16714656 1 18335427820138765973
20653085 51 17898597301106164124
20711978 78 16630251427688455696
20711985 344 18336816563617674115
21040471 1 18193265291641295977
21930827 45 18341601573533482337
23552423 10 18260832643542646806
23552449 1 18410577300956127956
241688 4 18338237184127510499
29004967 10 17979069719313327803
5084963 1 18200024024156587837

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
3.26
2.05
0.85
2.26
0.24
-0.22
-0.33
0.58
-1.94
0.19
0.18
-0.15
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
302.113

> <PUBCHEM_SHAPE_VOLUME>
108.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$