57452788
  -OEChem-04262413423D

 16 16  0     0  0  0  0  0  0999 V2000
    3.4862    0.6343   -0.0595 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    0.3710   -0.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257   -0.5356    0.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -0.3057    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494   -1.3837   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    0.9997    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179    0.1491   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   -1.1564   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331    1.2272    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -2.4060   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850    1.8746    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -2.0002   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    2.2488    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -1.5121    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217    1.3303   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    0.0148    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57452788

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.15
10 0.15
11 0.15
12 0.15
13 0.15
14 0.4
15 0.45
16 0.18
2 -0.53
3 -0.53
4 0.1
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
036CA8F400000001

> <PUBCHEM_MMFF94_ENERGY>
28.99

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337666520280917778
14325111 11 18410575059051628132
14390081 3 18342455954572333152
15310529 11 16733254686222050888
16714656 1 18411136935141808742
16945 1 18411417301990583249
20871998 184 18129387170692687719
21040471 1 18411135797001933491
21293036 1 18410848880517845965
23235685 24 18411695478479967789
23402655 69 18196072367309907549
23552423 10 18044655536507468260
2748010 2 18123183777696493301
29004967 10 18040725731499302081
369184 2 16153421766369164864
5084963 1 18200309901405880410

> <PUBCHEM_SHAPE_MULTIPOLES>
178.21
4.37
1.37
0.61
2.31
0.13
0
-0.86
0.09
-0.21
0
0.05
-0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
358.578

> <PUBCHEM_SHAPE_VOLUME>
106.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$