5352557
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
    1.7252   -0.2627    0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366   -1.0321   -1.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    1.9911    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    0.9183   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940    1.5333   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927    0.4374    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113    0.9019    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764   -0.9810   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -1.1591   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741   -2.3470    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    2.2402    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    2.9102   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173    0.7215   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    1.2620    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    1.7222   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233    0.4848    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467    1.1092   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737    0.6987    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039   -1.3225   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   -1.6785    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -1.0345   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -2.0365    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277   -2.8215    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0527   -3.0749    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352557

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
29
54
74
48
72
56
35
47
23
88
6
22
13
12
77
7
5
82
61
18
10
81
45
16
62
71
87
4
59
17
43
57
21
89
63
24
11
32
39
46
41
19
83
52
2
68
78
30
55
49
85
28
76
60
31
84
65
42
33
34
53
73
44
14
58
38
3
8
75
25
20
86
36
50
40
27
80
64
69
37
70
9
79
15
67
26
66

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.06
15 0.15
18 0.15
2 -0.57
3 0.14
4 0.28
5 -0.29
6 0.14
7 -0.29
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051AC6D0000001D

>  <PUBCHEM_MMFF94_ENERGY>
9.1484

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
14251711 518 18340205168376418815
15757776 16 18339068393633228607
16945 1 18410008832001327721
18185500 45 18266462009948594051
20201158 50 18334570214238650787
20871998 184 16680630659504670642
21040471 1 18050007988997229568
23552423 10 18336551534176319201
241688 4 18123760746365068778
2748010 2 16322875530414138485
5084963 1 18343866644922693208
66348 1 18122064470664611915

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.1
2.38
0.86
1.91
0.61
-0.08
-0.17
-0.01
-0.72
0.29
-0.02
0.21
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
360.882

>  <PUBCHEM_SHAPE_VOLUME>
120.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
