5288834
  -OEChem-04262420053D

 22 21  0     1  0  0  0  0  0999 V2000
   -1.1236   -1.2979   -0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853   -1.2680   -0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    0.0725   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    0.7383   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508    0.0831    0.2944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3946    0.1087    1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    0.7449   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225    0.8184   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764    1.7978   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    0.6989   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    0.0911    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    1.1279    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -0.5265    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884   -0.2896    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595    0.2456   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    1.8006   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726    0.6819   -1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    0.3506    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    0.7740   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901    1.8681    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750   -1.6993   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -1.6455    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  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
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5288834

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.68
21 0.4
22 0.4
3 0.28
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0050B38200000001

> <PUBCHEM_MMFF94_ENERGY>
16.0219

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.383

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17895204263719636438
14390081 3 18408598184432076084
20653085 51 18265332798743662317
21040471 1 18411129225680819740
24536 1 17346323691083493500
29004967 10 18041008348948005856
3248919 1 17489313001181153844
369184 2 16370998628863017248
5084963 1 18198907109379142804

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.4
1.15
1.01
1.31
0.15
-0.36
-0.75
0.15
0.07
0.22
-0.52
0.1
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
277.102

> <PUBCHEM_SHAPE_VOLUME>
99.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$