5280500
  -OEChem-04242400343D

 17 16  0     0  0  0  0  0  0999 V2000
   -0.4278   -1.4130   -1.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677    0.9406    0.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653    0.7095   -1.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    1.3438    0.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971    1.1567   -0.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   -0.5042    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -1.1568   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -1.5112    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    0.4273    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293   -0.6788    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934    0.6861   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915    0.0737    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745   -1.3119    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   -2.5062    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630   -1.0040    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995    1.5487    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257    2.2469   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  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  8  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280500

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.14
11 0.71
14 0.15
15 0.15
16 0.5
17 0.5
2 -0.65
3 -0.57
4 -0.65
5 -0.57
6 0.12
7 0.49
8 -0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 anion
3 2 3 9 anion
3 4 5 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
005092F400000001

> <PUBCHEM_MMFF94_ENERGY>
22.5941

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.977

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15936701380288745155
12897270 3 13110962019873626289
12932764 1 17822577097052585067
15775835 57 18342177786372430233
16945 1 18192143806955721394
20653085 51 18200325432165806754
23235685 24 18341898484638550473
5084963 1 18339630175176359659
63268167 104 18409439276467203072

> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
4.37
1.57
0.99
0.46
0.15
-0.14
-2.28
0.8
-0.62
-0.1
0.48
0.11
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
386.914

> <PUBCHEM_SHAPE_VOLUME>
116.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$