57292305
  -OEChem-04252400303D

 24 23  0     1  0  0  0  0  0999 V2000
    0.1588    0.6724   -1.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -1.0598    1.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -0.7479    1.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    2.2538    0.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565    0.2481   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794   -0.6617   -0.0166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3230   -0.4633   -0.1930 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1173    1.5405    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -0.0031   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -1.7791   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -1.5625   -0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    0.1961   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    1.3188    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    2.2128    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    0.8255    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430   -0.7250   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    0.3634   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088   -2.5587   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -1.6611   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -2.1554   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    1.2878   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775   -1.6747    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122   -1.1291    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149    3.0520    0.9764 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  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57292305

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
59
78
87
45
75
44
47
76
84
52
17
42
79
64
8
72
30
80
61
85
29
54
28
53
3
33
40
11
23
71
81
39
82
86
21
58
70
50
35
83
77
32
60
48
57
36
37
68
62
26
2
56
66
65
20
10
49
12
16
5
27
4
31
67
69
51
55
24
34
74
38
73
7
46
43
41
63
9
6
13
25
15
22
18
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 0.28
6 0.28
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
036A361100000001

> <PUBCHEM_MMFF94_ENERGY>
27.0926

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.606

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9099592166047977900
13024252 1 11963396232342810910
137420 1 10545627081161848416
16945 1 18341339954427808390
18185500 45 18268430303076399863
20653091 64 17767688617505446363
21040471 1 17767677270133187600
23552449 11 17762867233221607495
241688 4 15243431437180145914
24536 1 18052797183993495222
29004967 10 17167864200778583598
5084963 1 16960127086526711503
5943 1 10816725249218048877
68250623 7 17179745394563683062

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
2.43
1.86
1.23
0.84
1.04
-0.05
-1.05
0.01
-0.58
0.1
-0.06
-0.17
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
340.802

> <PUBCHEM_SHAPE_VOLUME>
114.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$