31249
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -1.7918   -0.5699    0.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316    0.4356   -0.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206    0.3861   -1.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -0.0212    1.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    1.7058    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    1.8190   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    0.4567   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    0.6371    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953   -1.8757    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384   -0.6506   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -2.1858   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571   -0.1371    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    2.5704    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784    1.7195    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    1.8792   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237    2.7290    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700   -2.5884    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -1.9640   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.4813   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303   -1.0284   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096   -3.1646   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -1.4494   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -2.2445    0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   -0.9321    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202    0.6901   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856    0.2484    1.1653 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>
00007A110000001D

>  <PUBCHEM_MMFF94_ENERGY>
16.4377

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18409727365593413832
15207287 21 17917422108051353094
15775835 57 17603584097361438998
16945 1 18339090314903701068
18619055 16 18334577970765211652
20201158 50 18131352990419841230
20645476 183 17603581919918846283
20871998 184 18272096010392418102
23235685 24 18337389336240493965
23402539 116 18342165644578941029
23552423 10 18044098079516570596
23559900 14 18341890771858254266
2748010 2 18194677288094237113
4175511 318 17822008679389115662
6333449 129 18411982455663186640
66348 1 18411420570576947927
75552 356 18411984658954951212

>  <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.68
2.06
0.9
4.07
0.56
-0.03
0.47
0.48
-1.11
0.04
-0.08
-0.01
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
421.931

>  <PUBCHEM_SHAPE_VOLUME>
138.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
