5984
  -OEChem-04192423153D

 24 23  0     1  0  0  0  0  0999 V2000
   -0.3508    0.2852    1.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -0.0967   -1.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999   -1.9832    0.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737    0.3477    0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -1.0026    0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    1.3519   -0.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    0.2331    0.2008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9435   -0.1555   -0.1619 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5984   -0.6447   -0.4216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9638    0.7835    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330   -0.2421   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    1.1234   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271    1.2533   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   -1.1825    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -0.6492   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    0.7765    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443    1.8081    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717    1.1026    1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    1.1623   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696    1.9070   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237    0.8101   -1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -1.9817    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8996    0.9640    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537    1.3937    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5984

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.28
11 0.45
12 0.34
18 0.4
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.68
7 0.28
8 0.28
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0000176000000001

> <PUBCHEM_MMFF94_ENERGY>
14.8267

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.858

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18259706679105643821
10857977 72 15647061456026330781
12251169 10 14346077581156446260
12932764 1 17385438795719614274
14325111 11 18409451396669739967
15310529 11 18341612560571437217
15775835 57 18343023310977726820
170605 34 18341619195779048951
18186145 218 18411136926699554526
20645464 45 16660360411259445224
20645476 183 17703790348838210055
20711985 344 13253979848264163674
20871999 31 16271639109051498853
21119208 17 17060347326849160756
21293036 1 16917071070392623369
21499 59 18410854390739347150
228727 97 17489598835037837440
23211744 41 17385720270780590995
23402539 116 16515958268129347903
23552423 10 17773044050770881839
5084963 1 18059013874308216274
528886 8 18411135861458162993
57812782 119 16515402967153822125

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
6.02
1.28
1.02
1.45
0.31
0
-2.26
-0.19
-0.91
0
0.36
-0.04
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
401.786

> <PUBCHEM_SHAPE_VOLUME>
129.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$