522677
 OpenBabel05082101313D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -0.7461   -1.1391   -0.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756   -1.8328    0.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416    1.0503   -0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    0.5923    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -0.9048    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539    1.1293   -1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782    0.8661    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -0.0292   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -1.1037   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818    0.6337   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925    0.7380    1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682    1.1351    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -1.2943    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   -1.4714   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736    2.2011   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4437    0.6207   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    0.9924   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910    1.9385    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    0.5235    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2045    0.3530    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492    0.7775   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -0.4792   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    1.5479    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559   -0.1939    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    0.9858    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  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
  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 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  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>
522677

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
102
73
87
75
107
51
16
61
49
67
42
39
101
4
116
19
46
5
96
34
14
65
44
98
103
79
69
108
53
41
104
106
91
114
71
92
64
72
80
7
95
97
15
23
21
10
36
90
18
40
47
54
99
13
30
50
110
94
48
112
17
35
82
81
100
9
24
58
105
2
43
63
115
31
83
45
37
89
85
60
52
113
25
26
59
66
88
84
28
11
111
29
33
77
6
109
38
74
3
27
12
57
78
76
70
68
8
56
86
22
20
93
55
32
62

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
10 0.45
11 0.06
2 -0.57
3 -0.57
5 0.28
8 0.12
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 8 anion
3 4 6 7 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>
5

>  <PUBCHEM_CONFORMER_ID>
0007F9B500000049

>  <PUBCHEM_MMFF94_ENERGY>
21.1365

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17459211632829877193
12897270 3 15626222424687232517
12932764 1 18188498952069850871
13764800 53 18343032111581728155
14128692 85 9007055781490584798
14390081 3 18060135448940223361
15775835 57 18413112757568746225
20281407 28 12252174165211347528
20653085 51 17845663671470499024
21028194 46 18411135870095518274
21524375 3 18413103982934950598
230 275 18338511945859392572
23235685 24 18342462538477830937
305870 269 18260541204289457634
5084963 1 18268995452105564486
81228 2 17907575079365896563

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
5.19
1.52
1.25
0.25
0.44
0.09
-2.78
0.29
-0.07
0.15
0.21
-0.31
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
390.342

>  <PUBCHEM_SHAPE_VOLUME>
131.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
