16402
  -OEChem-04252422153D

 24 23  0     0  0  0  0  0  0999 V2000
    4.3724    0.2809   -0.0138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656   -0.2907   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098   -0.4287    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327    0.4647    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244    0.3576    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -0.3703    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629   -0.5353   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    0.5218   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -1.0747   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760   -1.0905    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    1.1053   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    1.1252    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593    0.9672    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325    1.0560   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373   -0.9934    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157   -1.0502   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -1.2197    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -1.1400   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545    1.1300   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643    1.2079    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787    0.9009   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1879   -0.3227   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.8673    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610   -0.9413   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16402

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.99
2 -0.99
21 0.36
22 0.36
23 0.36
24 0.36
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 cation
1 2 donor
4 3 4 5 6 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000401200000001

> <PUBCHEM_MMFF94_ENERGY>
-7.619

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575080373392868
14325111 11 18410573959466140842
190213 19 15864074256017036795
20719005 15 18410575088958072195
21293036 1 18410011039524652136
5460574 1 9295286144625278984

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
8.19
0.77
0.6
0.08
0
0
-0.04
-0.09
0
0
0
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
266.725

> <PUBCHEM_SHAPE_VOLUME>
101

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$