5282716
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
    1.3398   -1.3215    0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434   -0.5704   -0.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    0.2161   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012    1.3385   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -1.1494   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    1.1689   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -1.2060    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    1.0389    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    0.8698    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -0.3849   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428    0.2131   -2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6086    0.4002   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    1.4233    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568    2.2920   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900   -1.9071   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -1.4196   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282    1.1651   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321   -0.6132    1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386   -2.2398    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -0.8614    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    1.0606    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    1.7357    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    0.7831    1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579   -2.1411   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  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  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5282716

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
10 0.66
17 0.15
2 -0.57
21 0.15
24 0.5
4 0.14
6 -0.29
8 -0.29
9 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
3 1 2 10 anion
4 3 4 5 6 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>
00509B9C0000003A

>  <PUBCHEM_MMFF94_ENERGY>
7.1364

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.46

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18333728005269134964
12932764 1 16877937222245429532
15310529 11 15140952920887690481
17834069 15 10951778451789718252
19766037 51 18043550480034935963
20201158 50 18340759369149012479
20711983 138 18410289203371721561
20711985 344 18189037729847239885
20871999 31 18040148509654516557
21028194 46 8430312454582641940
23552423 10 18334570261156529309
305870 269 11239730651267851612
3248919 1 18337940264243142521
528716 315 18113910359204636566
66348 1 18338790122443846071

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.84
1.59
1.01
1.27
0
-0.11
1.58
0.54
-0.44
-0.11
-0.31
0.06
0.72

>  <PUBCHEM_SHAPE_SELFOVERLAP>
359.609

>  <PUBCHEM_SHAPE_VOLUME>
121.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
