520574
  -OEChem-12282221023D

 19 19  0     0  0  0  0  0  0999 V2000
    1.7504    1.5008    0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -1.1485    0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219   -0.8618    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    0.3482    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683    0.1408    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935   -0.4785   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    1.2259   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970    0.9715   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541   -0.3417   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -1.3567    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -1.4547    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039   -1.4708   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    0.1224    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.3748   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354    0.1089   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749    2.2509   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050    1.7948   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151   -0.5637   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -2.3981    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520574

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.16
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
3 0.06
4 0.42
5 0.4
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
6 2 5 7 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>
2

> <PUBCHEM_CONFORMER_ID>
0007F17E00000001

> <PUBCHEM_MMFF94_ENERGY>
19.9002

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14908176430424750787
12032990 46 18336270140941267227
12932764 1 17458335334298673040
13024252 1 15430040941894494169
14144814 61 18409728430914062794
14325111 11 18410855451601706112
16945 1 18410573946670877259
19973954 147 18410857706438580441
20201158 50 18343302539586340878
20871998 184 18202004373426262559
21040471 1 18410573946871428257
23402539 116 17988633065815448373
23463225 33 18191302685272385770
23552423 10 18188491392478757054
2748010 2 18338232794581223997
369184 2 18202280325100923281
5084963 1 18343299258278572145
7364860 26 18270119161969898440

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
4.96
1.45
0.6
2.84
0.08
0
-0.7
-0.01
-0.32
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.283

> <PUBCHEM_SHAPE_VOLUME>
112.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$