522834
  -OEChem-04262400403D

 17 17  0     0  0  0  0  0  0999 V2000
    2.0298   -1.0955    0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -1.1312   -0.2711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239    0.6726    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    1.2312    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040   -0.6672   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183   -0.0562   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -0.0894    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    1.1358   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    0.5124    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    1.3271    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654    1.8295    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    1.7969   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621   -1.3894    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178   -0.5654   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672    1.4415   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739    0.9080   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580    1.9442    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  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 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
522834

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
5
6
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.57
2 -0.7
4 0.06
5 0.25
6 0.39
7 0.51
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
5 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0007FA5200000002

> <PUBCHEM_MMFF94_ENERGY>
9.0359

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.226

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18339081617579128564
14390081 3 18271807985780621392
16714656 1 18272657878177429117
18185500 45 18337951310924959916
20096714 4 18410296886883669088
21040471 1 18129384795738874273
23552423 10 18335702719483740110
24536 1 18340193133613980062
29004967 10 16732704960404433620
369184 2 15574704850264784933
5084963 1 18270957934279437635

> <PUBCHEM_SHAPE_MULTIPOLES>
153.79
3.24
1.33
0.68
0.43
0.07
0
0.16
-0.03
0.11
0.01
0
0.01
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
306.648

> <PUBCHEM_SHAPE_VOLUME>
93.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$