31248
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -0.9497    1.2979    0.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    0.8848   -0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0456   -1.0308    0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658   -2.2869   -0.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716    1.5251   -1.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    1.9877    1.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444   -0.8394    1.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287   -0.1506   -0.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -0.6624   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651    0.9515    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039   -1.3119   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397   -0.5588    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260    0.8412   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    1.3411    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869   -1.0382    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559   -0.9502   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510   -1.0632   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -0.9151   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    1.3804   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    1.4215    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266   -2.3975   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -0.9329   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -1.0297   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -0.9536    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316   -0.8507    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3916   -2.5280   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31248

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.15
10 0.06
11 0.06
12 0.06
13 0.66
14 0.66
15 0.66
16 0.66
2 -0.15
25 0.5
26 0.5
3 -0.65
4 -0.65
5 -0.57
6 -0.57
7 -0.57
8 -0.57
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 3 7 15 anion
3 4 8 16 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00007A1000000035

>  <PUBCHEM_MMFF94_ENERGY>
22.3246

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.717

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 17458350728073307548
12186901 62 17676478424586429981
12553582 1 17846213341791223102
12596602 18 16630522985739213122
12633257 1 17774733055534785399
13296908 3 18341320150418288340
13296909 8 13110953236829243981
13533116 47 17771900795481594031
14123255 352 9583509928572241354
14251710 61 18407760335138844862
14251764 30 17168721828986927635
15239191 94 18412823616159756262
15375462 189 18202002148896446768
15527383 91 17632860845388501648
19766037 51 18040722506015785955
19782 4 9943807776790821634
20281475 54 18270678808734286061
20645477 70 18268688649622307173
20871999 31 17676485025444943508
212916 134 14405191659592195783
22094290 60 17603866689066699837
22926399 37 11314306152961386623
23402539 116 16660359239334727884
23557571 272 17677037032027929852
2871803 45 17967527978094589610
328317 168 8574714585376535187
4921388 177 16950289481241511499
53428517 29 13110960929315832412
548570 60 10087644792646165802
6049 1 18337094761376602037
83771 10 18411139155703301716

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.32
9.93
1.96
1.22
4.12
0.05
0.11
-6.25
0.43
0.77
0.15
-1.11
0.27
0.97

>  <PUBCHEM_SHAPE_SELFOVERLAP>
550.756

>  <PUBCHEM_SHAPE_VOLUME>
168.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
