5780
 OpenBabel05082101303D

 26 25  0  0  1  0  0  0  0  0999 V2000
   -1.1162   -1.7874    0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -1.6952   -0.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976    0.3766    1.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    1.9106   -0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322   -0.2882   -0.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195   -0.4153    0.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497   -0.5919    0.4590 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6339   -0.4947   -0.7193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2955    0.6200    0.5786 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5770    0.7226   -0.6380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1490    0.8736   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.7692    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -0.7273    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -0.4558   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641    1.5281    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279    0.7237   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581    1.1042   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    1.7018   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    0.8645    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026    1.6351    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334   -1.7760   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -1.8263    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619    0.2431    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806    2.6715   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708   -0.4609   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -0.4546   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  1  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  9 11  1  0  0  0  0
  9 15  1  1  0  0  0
 10 12  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5780

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
19
15
20
13
4
17
23
24
11
9
22
10
18
5
3
26
6
2
16
14
12
21
8
25

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.28
11 0.28
12 0.28
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
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 5 donor
1 6 acceptor
1 6 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
0000169400000013

>  <PUBCHEM_MMFF94_ENERGY>
34.1754

>  <PUBCHEM_FEATURE_SELFOVERLAP>
60.962

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409443678993375676
124424 183 17603575301521676176
12897270 3 11959735971040004152
12932764 1 17823150067016709380
13380536 127 15554448461820982171
14993402 34 18409442613941719812
15310529 11 16516267230437804044
16945 1 18410583885140862748
18511873 20 17385991845989559776
21028194 46 18342449365749616136
21040471 1 18339942453484248916
21922407 69 16271655485508408478
23235685 24 18269574830314414528
23402539 116 18263904636328796269
2748010 2 18047761403178649573
369184 2 18041278867383906185
5084963 1 18412538846795403945
57812782 119 18341034285657771636

>  <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.96
1.54
1.15
0.38
0.21
-0.22
-0.27
-0.42
0.23
0.25
-0.37
-0.07
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
401.998

>  <PUBCHEM_SHAPE_VOLUME>
129.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
