31249
  -OEChem-10271503163D

 26 25  0     0  0  0  0  0  0999 V2000
   -2.9848    0.3696    0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854   -0.3690    0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -1.6695   -0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    1.6682   -0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    0.4110   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425   -0.4134   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895   -0.4464   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890    0.4455   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499   -0.2992    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    0.3007    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539    0.7356    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553   -0.7330    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684    1.0226   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678    1.0798    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539   -1.0437    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -1.0640   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3554   -0.9123   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -0.9419    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3474    0.9071   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    0.9500    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3374    0.2577    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2514    1.3685    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988    1.3975   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385   -0.2543    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2609   -1.3592    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2931   -1.4016   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  9 11  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 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31249

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
29
36
41
4
40
5
11
22
18
2
7
12
26
23
43
10
15
6
16
24
39
42
19
38
13
8
33
21
30
35
44
9
28
37
17
32
14
27
3
25
31
20
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.28
2 -0.43
3 -0.57
4 -0.57
5 0.06
6 0.06
7 0.66
8 0.66
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00007A1100000001

> <PUBCHEM_MMFF94_ENERGY>
6.5002

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16343985810006438673
11401426 45 17132112442145772909
124424 183 18131915978795684185
12815109 37 18343019991168187648
12932764 1 17023728130450298358
14123238 8 18410573985151451158
1420 363 9655574140727426669
14251718 22 9583513218242636713
15242433 33 18334859424609976926
17834072 33 18201155558875568876
17834076 25 17846779598220654594
18186145 218 17603856862191997901
187816 3 17132114637290922675
20279233 1 15698007361237031636
20645477 70 17917435263984866142
20719005 15 18410573989446437922
20767249 213 11671772776546229170
21119208 17 18410855468718096440
22485316 2 18410571808252027970
23218964 4 18335137566148506573
23402539 116 18060132137879329357
366044 4 18411981356410372371
42 15 18334014994804421039
42788 4 18411136935347582505

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
11.58
1.15
0.59
0.01
0
0
-0.01
-0.46
0
0.01
0
0
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
416.378

> <PUBCHEM_SHAPE_VOLUME>
140.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$