3914727
  -OEChem-09042102023D

 18 17  0     1  0  0  0  0  0999 V2000
    1.0045   -1.4842    0.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126    0.0533   -0.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -1.3765   -0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    0.4630   -1.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107    1.7863    0.9077 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083   -0.0589    0.6505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5681    0.3316    0.8274 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5413    0.4370   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452   -0.1517   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977    0.3187    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627   -0.1018    1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870    1.5251   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -0.0201   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440    2.1429    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762    2.0235    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -1.7682    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580    0.4662    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431   -1.6868   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3914727

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
14 0.36
15 0.36
16 0.4
17 0.4
18 0.5
2 -0.68
3 -0.65
4 -0.57
5 -0.99
6 0.28
7 0.33
8 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
003BBBE700000001

> <PUBCHEM_MMFF94_ENERGY>
9.7607

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.738

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17677325142596750023
18185500 45 18337103462911174354
20653085 51 17386011641472721796
24536 1 18267860592833710290
29004967 10 17488465345976594930
5084963 1 17895485824801369436

> <PUBCHEM_SHAPE_MULTIPOLES>
156.76
2.86
1.32
1.12
1.33
0.06
-0.13
-0.41
-1.02
-0.4
0.39
-0.1
0.16
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
294.346

> <PUBCHEM_SHAPE_VOLUME>
97.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$