3602166
  -OEChem-05181322463D

 19 19  0     0  0  0  0  0  0999 V2000
   -1.4068   -0.0477   -0.4709 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    1.1145   -1.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268   -1.3680   -0.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634   -1.2997    0.1835 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    0.8461   -0.1884 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -1.0641    0.3704 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471    1.0158    0.1875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035    0.2914    1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -0.1627   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    0.4261    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    0.2482    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -0.5294    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    1.2191    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203    0.6375    2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    1.2404    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0703   -0.4941    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   -2.2406    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    2.0125   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    0.6304    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3602166

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
11
5
16
15
7
2
4
13
12
9
14
17
8
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 1.26
11 0.6
17 0.27
18 0.4
19 0.4
2 -0.65
3 -0.65
4 0.3
5 -0.57
6 -0.71
7 -0.88
8 0.11
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 donor
1 7 donor
4 5 6 7 11 cation
5 4 5 6 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0036F6F600000001

> <PUBCHEM_MMFF94_ENERGY>
4.4502

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.462

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17168152238644657657
12932764 1 18335134276499021942
15775835 57 18343587355957768153
16945 1 17894909672060509934
17844478 74 17894919498766484477
23235685 24 17561366153906263129
29004967 10 17894351055628850488
3248919 1 17632565042295383302
369184 2 18261104158511147531
5084963 1 18267571580352763108

> <PUBCHEM_SHAPE_MULTIPOLES>
198.56
5.13
1.2
1.05
0.08
0.28
0.13
-1.33
-1.42
0.18
0.1
-0.79
-0.13
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
391.845

> <PUBCHEM_SHAPE_VOLUME>
119.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$