519894
  -OEChem-09042103523D

 26 25  0     0  0  0  0  0  0999 V2000
    3.1049    0.6068   -0.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005   -1.3585    0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    0.2967   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669    1.0124   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713    0.0555   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    0.7883   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428   -0.7107   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486   -0.4162    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607   -0.1393   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246   -0.1351    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128    1.0549   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064    1.7467    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050    1.5789   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010   -0.5024    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -0.6837   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    1.3305   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    1.5083    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -0.2469   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720   -1.0806   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -1.5848   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705   -0.8069    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -1.2619    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091    0.2758    2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563    0.5743    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273   -0.8143   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525   -0.6895    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
519894

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
2 -0.57
6 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 7 8 hydrophobe
4 3 4 5 6 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0007EED600000001

> <PUBCHEM_MMFF94_ENERGY>
9.3162

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.295

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13984661447385274076
12932764 1 18131627872426560585
14325111 11 18410292475846774092
190213 19 17894348882407073180
20201158 50 18186239524035343987
20279233 1 17894351064366595091
20645477 70 18267295439741804343
20828058 21 15123511427854864428
20828058 44 17203608190089706710
22485316 2 18201433662234341285
23402539 116 14707201132801359798
3248919 1 17894633634343694885

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
7.74
1.03
0.93
3.85
0.07
-0.08
1
-0.36
-0.03
0.06
-1.07
0.17
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
353.142

> <PUBCHEM_SHAPE_VOLUME>
125

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$