108223
  -OEChem-06042102383D

 23 22  0     1  0  0  0  0  0999 V2000
   -0.4234    1.4845    0.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928   -0.8134    1.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -1.6396   -0.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    0.7542   -0.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589    0.1842    0.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883    0.3291   -0.1587 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7814   -0.3735   -0.2085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7465   -0.5254    0.3867 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9237    0.5340   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557    0.2558    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430   -0.1897   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    0.6789   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -1.2665   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -0.9123    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    0.8489   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    1.4314   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709    1.1018    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751   -0.3867    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750    1.1862    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -0.0283    1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863   -2.1789   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   -1.0894   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -0.0099   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  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 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  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
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108223

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.28
11 0.45
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.06
23 0.4
3 -0.68
4 -0.68
5 -0.57
6 0.28
7 0.28
8 0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001A6BF00000002

> <PUBCHEM_MMFF94_ENERGY>
21.1655

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.69

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18334859411339849308
12897270 3 18272660042893648382
12932764 1 18186797002094908936
14325111 11 17676776460751272828
15310529 11 17458624489093504019
190213 19 18408891728160951614
20201158 50 17489875925079902438
21119208 17 18261114054115758758
21293036 1 18343862212795940645
22485316 2 15482672342770139180
23235685 24 18202003196720786967
23402539 116 18059851727484893348
29004967 10 15051747377799331550
3248919 1 17346051033769639108

> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
6.01
1.13
0.88
2.54
0.09
-0.05
-0.44
0.56
-0.54
-0.01
-0.06
0.01
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
370.032

> <PUBCHEM_SHAPE_VOLUME>
121.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
