107647
  -OEChem-05102422353D

 21 20  0     1  0  0  0  0  0999 V2000
    1.3650    0.1781   -1.8490 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -1.7468   -1.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881   -0.5360    1.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -2.3645    0.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    1.9798   -0.3807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014    1.2099    0.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    2.2385    0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650   -0.5545   -0.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286   -0.7247   -0.1135 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4140    0.5192   -0.9332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2003   -0.5587    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -1.3070    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476    1.6567   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    0.0098    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304    0.8954   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -1.5250    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    0.0715    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -2.5322   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427   -0.9287    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577    2.7219    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113    1.5631    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107647

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
110
136
69
93
14
114
119
134
102
116
113
39
61
135
105
121
65
8
144
109
95
73
145
111
87
133
74
24
140
84
131
89
52
129
118
5
115
94
51
90
59
137
34
62
98
70
81
123
117
53
9
130
20
82
142
132
15
77
138
16
92
147
19
100
47
99
108
1
107
33
125
72
91
3
79
49
58
48
66
44
139
124
30
37
88
75
86
83
50
71
78
22
122
60
11
112
54
104
76
63
101
35
85
68
97
26
38
143
43
28
64
17
127
103
46
146
141
12
128
41
106
56
32
13
23
55
45
126
57
40
96
120
42
25
29
7
80
18
6
31
21
27
67
10
36
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.34
10 0.4
11 0.06
12 0.66
13 0.66
14 0.66
18 0.4
19 0.5
2 -0.68
20 0.5
21 0.5
3 -0.65
4 -0.57
5 -0.65
6 -0.65
7 -0.57
8 -0.57
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 3 4 12 anion
3 5 7 13 anion
3 6 8 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001A47F00000002

> <PUBCHEM_MMFF94_ENERGY>
19.4179

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.015

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18049717722322327010
12423570 1 17686850173094372319
137420 1 13965801210811969726
14817 1 8965170371382835666
15775835 57 18264488562797158269
16945 1 18186522077038205274
20559304 39 18411699876974904419
20653091 64 17821738212535033675
23419403 2 17465051100061213180
305870 269 18335985371202277613
5084963 1 17684400577315113911
528862 383 18042107890635154856

> <PUBCHEM_SHAPE_MULTIPOLES>
239.75
3.23
2.24
1.28
2.62
0.22
0.13
0.39
-0.09
-1.36
-0.25
-0.36
-0.11
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
482.523

> <PUBCHEM_SHAPE_VOLUME>
139.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$