439358
  -OEChem-09042100253D

 20 19  0     0  0  0  0  0  0999 V2000
    2.3668    1.2822   -0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0721   -0.2187   -0.0316 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -0.8163   -0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    0.2917    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326   -0.4591   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -0.6533    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    0.5119    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409    0.0616    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    0.9137    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322    0.9775   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -1.0582   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907   -1.1567    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540   -1.3001   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -1.2990    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790    1.1046    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615    1.2061   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473    0.4374    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -0.8479    0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599   -0.4778   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -1.8231    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439358

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
27
46
36
25
43
39
5
37
44
34
42
2
29
38
7
31
32
48
15
49
17
22
6
50
23
11
41
18
20
30
3
19
9
13
40
24
4
21
47
8
35
12
10
26
14
28
16
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
17 0.36
18 0.36
19 0.37
2 -0.99
20 0.37
3 -0.8
6 0.06
7 0.27
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006B43E00000001

> <PUBCHEM_MMFF94_ENERGY>
1.2695

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18343302565577378777
12932764 1 17313092064525355203
14325111 11 18410575102117280683
14390081 3 18409165519620712689
3248919 1 17203620288822720823
5460574 1 9223230749942941963

> <PUBCHEM_SHAPE_MULTIPOLES>
148.8
6.3
0.96
0.58
2.91
0.14
0
-0.21
0.07
-0.49
0
0.02
-0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
266.869

> <PUBCHEM_SHAPE_VOLUME>
96.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$