31248
  -OEChem-10091917103D

 26 25  0     0  0  0  0  0  0999 V2000
   -0.5938    0.4208   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -0.4048    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5277   -0.6690    0.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467    0.6079   -0.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025   -1.6591   -0.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    1.6745    0.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5903    1.3961   -0.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180   -1.4065    0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471    0.3460   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605   -0.3311    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582   -0.5766   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    0.5938    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -0.4362   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    0.4515    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4683    0.1796    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566   -0.1869   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    0.9468   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524    1.0223    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -0.9356    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665   -1.0030   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -1.2010    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717   -1.2332   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    1.2536    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266    1.2114   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3814   -0.1865    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    0.0884   -0.1597 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>
00007A1000000001

> <PUBCHEM_MMFF94_ENERGY>
11.7465

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.717

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18342175575170875103
12236239 1 18408323271969812160
12815109 37 18272370880110068084
13533116 47 13829862270837056196
1420 363 8574712420459862281
14251731 8 18409728465379179081
14251764 18 18411418427261465358
14251764 46 18410571794723411427
15242433 33 18408885148862118670
17834072 33 18343863342156016102
17834072 8 18413389847325656360
17834076 25 18410573993741392238
187816 3 16486976198109352307
19489759 90 14908185244167264067
20281389 69 18334856117063386665
20645477 70 18201441320900093382
23035841 295 8646771092571615205
23218964 4 18410291402083734125
23402539 116 18060413625682848197
23521765 1 18341895198935613445
23536379 177 18409729551647222024
23559900 14 18059567048531041480
3545911 37 18272089409386315087
42788 4 18410573989704946241
4463277 17 18408885139960999732
57583515 80 11527950062694610383
59755656 520 18114176463179859563
8209 1 18410856568234998924

> <PUBCHEM_SHAPE_MULTIPOLES>
282.32
17.09
1.22
0.57
0.25
0
0
-0.07
-0.03
0.01
-0.01
-0.01
0
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
549.697

> <PUBCHEM_SHAPE_VOLUME>
168.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$