537682
 OpenBabel05082101313D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -0.5681    0.1924    0.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629   -1.6311   -0.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -0.2231    0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -0.3327    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772   -0.5832    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    0.5219    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759   -0.1837   -1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463    0.9038    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -0.5314    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647    0.2653   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    1.6018   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -1.2073    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   -0.7077    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -1.5431    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    1.4782    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292    0.6651   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788   -0.1873   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    0.7543   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -1.0157   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    1.8288    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774    0.9880    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    0.8370    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252    2.3027   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177    1.4963   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4939    1.9909   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
537682

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
10 0.51
11 0.06
2 -0.57
3 -0.57
6 0.28
9 0.72

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
3 4 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0008345200000021

>  <PUBCHEM_MMFF94_ENERGY>
22.6303

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 16877953728110372060
10857977 72 8142074373459989799
11062470 55 17132114653874614936
12162725 195 16950567670626275924
12932764 1 18410290311267594666
14325111 11 18335134250528712681
15310529 11 18040429962855729523
15775835 57 18335137605167326042
18186145 218 18201160953365178472
18342897 55 16486680472478567728
190213 19 17458343030843020786
20201158 50 17418097607169600342
20279233 1 17917996096397765790
20645477 56 18411133649523800696
20645477 70 17060064709548124454
20671657 53 17559412262110152630
20711983 171 17895195437641049277
21293036 1 18201998837012470419
22485316 2 13686296859770336056
3248919 1 16950002530213075506
581208 293 15985100800022611374

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
6.71
1.22
1.02
0.86
0.13
-0.28
1.15
-0.42
-0.61
-0.16
0.73
0.06
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
392.184

>  <PUBCHEM_SHAPE_VOLUME>
130.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
