103023
  -OEChem-04172422443D

 23 23  0     1  0  0  0  0  0999 V2000
    0.7718    1.3752   -0.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634   -1.5191   -1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246   -0.2709    1.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    1.6247    0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621   -0.6740    0.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    0.3398    0.3052 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8162   -0.9530    0.0593 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2432   -0.4547    0.0064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3976    0.3399   -0.1682 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0947    0.8935   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -0.7013    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    0.6101    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -1.6900    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -1.1157   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692    0.1898   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226    1.6363   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620    0.7944   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -1.7138    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785   -0.4892    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -2.3048   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    0.1103    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185    2.2818   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    0.2286    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
103023

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 0.28
11 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
5 1 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0001926F00000001

> <PUBCHEM_MMFF94_ENERGY>
27.1698

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.762

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342177777792934626
10857977 72 18412820287459771273
12897270 3 18337118959395810381
12932764 1 17060618871618571477
16945 1 18409733992654085314
17990270 104 18337681823180918878
20201158 50 18407760335386868659
20653091 64 17894632560802396000
21040471 1 18272932730504460438
23235687 12 18187652344958670421
23552423 10 18189345575648587923
2748010 2 18197222438395535615
29004967 10 18271529706116783890
3248919 1 18411983520762399861
5084963 1 18272380758281829770

> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
4.2
1.4
0.91
2.16
0.25
-0.03
-0.44
-0.65
0.12
0.22
-0.45
-0.2
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
391.899

> <PUBCHEM_SHAPE_VOLUME>
117.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$