45788303
  -OEChem-12282221183D

 21 21  0     0  0  0  0  0  0999 V2000
    0.4653   -0.8893    0.2703 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    1.6867   -0.1870 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483   -1.7695   -0.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    0.0048    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -0.1972   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158    0.2067    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812   -0.4303   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806    1.4720    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.6746   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    0.5907   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390    0.8609    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606   -0.8717    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417    0.6800   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -1.0542   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981   -1.3233    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4955    0.4248    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711   -0.5716   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400    2.3587    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967    0.7759   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -2.6917    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -1.6865   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  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  2  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
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45788303

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
7
10
8
6
4
3
5
2

> <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 0.16
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
1 7 hydrophobe
3 1 3 9 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>
6

> <PUBCHEM_CONFORMER_ID>
02BAAC8F00000001

> <PUBCHEM_MMFF94_ENERGY>
24.2862

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18336264643224632413
12932741 1 17603876632195493563
12932764 1 17632574998309195617
14128692 85 18271810081645196194
14325111 11 18337109064070657155
15477762 27 18411697716384879903
16945 1 18338247058178410424
20201158 50 18333450954013845627
20645477 70 18410851062773208663
20871998 22 18128259982622612854
21040471 1 17905614654808009616
23402655 69 18410005546957988581
23552333 60 18131354132606750944
23552423 10 18262524688673761248
29004967 10 18335427875994388040

> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
5.12
1.49
0.71
4.85
0.09
-0.02
-1.5
0.83
-1.29
0.05
0.2
0.01
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
382.441

> <PUBCHEM_SHAPE_VOLUME>
110

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$