22249155
  -OEChem-12282222133D

 21 21  0     0  0  0  0  0  0999 V2000
    0.5439    1.4294   -0.2493 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -0.9102    0.2505 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -2.1936   -0.1443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864    0.1680   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697    0.2388    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    0.2074   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457    0.2290    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -0.9417   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    1.4609    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    0.3118    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060    1.0308   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269   -0.7120   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598   -0.6054    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    1.1509    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992    1.0845   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   -0.6877   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4598    0.2832    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    2.4424    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    0.3381    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284   -2.2555    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -3.0092    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  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
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22249155

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
7
9
6
2
4
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.62
10 0.16
18 0.15
19 0.15
2 -0.62
20 0.4
21 0.4
3 -0.9
4 0.14
6 0.17
8 0.41
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 donor
1 7 hydrophobe
3 2 3 8 cation
6 1 2 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
01537EC300000001

> <PUBCHEM_MMFF94_ENERGY>
26.3739

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408323276444205329
14251717 144 18411131438164094127
14325111 11 18411419557196677193
15775835 57 18060138773334847681
16945 1 18336533984871213652
20201158 50 18260549983439701747
20871998 22 17911242711027742966
21040471 1 18267019634242821084
23235685 24 18412541041650377208
29004967 10 18261393304056875289
5084963 1 18130782365096013745

> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
4.52
1.57
0.71
3.94
0.54
-0.01
-0.92
0.83
-0.74
-0.06
0.15
-0.03
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
383.457

> <PUBCHEM_SHAPE_VOLUME>
110.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$