137
  -OEChem-06042102273D

 18 17  0     0  0  0  0  0  0999 V2000
   -1.6165    1.3592   -0.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    0.8315    0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632   -1.3070    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695   -0.1251    0.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608   -0.4875   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    0.5375   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491    0.1405   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039   -0.8445    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406   -0.1045    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -1.1358    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136   -1.1182   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816    1.1817    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    1.1651   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495   -1.4663   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   -1.4808    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332    0.4897   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    0.4762    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174    0.4230    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
137

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
16 0.36
17 0.36
18 0.5
2 -0.65
3 -0.57
4 -0.99
5 0.06
6 0.06
7 0.45
8 0.33
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000008900000001

> <PUBCHEM_MMFF94_ENERGY>
5.8708

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17967531294072754743
12932764 1 17346587578285217012
14325111 11 18410856542465195141
14390081 3 18412261740143428648
15310529 11 18343579633701372518
20645477 70 18340764849564601959
23552423 10 18261114011139952194
3248919 1 17022913336747480840
5460574 1 9295291642352216430

> <PUBCHEM_SHAPE_MULTIPOLES>
162.63
5.97
1.12
0.57
0.58
0.01
0
-0.34
-0.07
-0.18
0
0.01
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
303.245

> <PUBCHEM_SHAPE_VOLUME>
101

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
