22720
  -OEChem-10101916223D

 20 19  0     0  0  0  0  0  0999 V2000
    1.2137    0.2877    0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284    0.4073   -0.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805    0.3547    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -0.5349    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637   -0.4696   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -0.4878   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    0.4426   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453    1.0275   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501    1.0044    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551   -1.1674   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617   -1.1785    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115   -1.1183    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -1.1141   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368   -1.1289    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -1.1188   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351   -0.1226   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762    1.0996   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836    1.0895    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872    1.0214   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035    1.0199    0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22720

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
9
17
31
24
23
14
7
18
19
29
28
12
5
26
4
25
10
6
27
11
20
16
15
21
22
13
2
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.56
19 0.36
2 -0.99
20 0.36
4 0.28
5 0.27
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
000058C000000001

> <PUBCHEM_MMFF94_ENERGY>
0.3442

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410293613986636289
14325111 11 18410575084700203562
14390081 3 18411698781283496704
5460574 1 9223231845022504354

> <PUBCHEM_SHAPE_MULTIPOLES>
133.21
6.34
0.78
0.59
0.08
0.04
0
-0.9
0.03
0.04
0
0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
228.016

> <PUBCHEM_SHAPE_VOLUME>
90.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$