5352876
  -OEChem-09042104383D

 21 20  0     0  0  0  0  0  0999 V2000
    3.6533    0.9233   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617   -0.0422    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574   -0.5401    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015    0.3104   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.2592    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -0.2298    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366    0.5804    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    0.1032   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058   -1.3642   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727    0.8392    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   -0.8136    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409   -1.6099    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297    0.6531   -0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516    1.1109   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312   -0.5581   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099    1.3285    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -1.3003   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246    1.6517    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -1.7136   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829   -1.5191   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715   -1.9371    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352876

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
7
12
11
8
10
5
1
9
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
12 0.15
16 0.15
17 0.15
18 0.15
2 0.14
3 -0.29
5 -0.15
6 -0.15
7 -0.14
8 0.49
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0051ADAC00000002

> <PUBCHEM_MMFF94_ENERGY>
6.7316

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343305863774665070
11062470 55 18334858333239741417
11987891 27 17131825452468068663
12932764 1 17132109134804768272
14251717 144 18130223757333943231
14325111 11 18411704291768716027
177051 138 16773518776419815942
190213 19 17967818249406681505
20279233 1 18186525414254356666
20645477 70 18340769247605825214
20651381 32 18411136922283345579
20828058 21 16153433843986038955
22485316 2 18272647961145486831
23402655 69 18342455924286139549
3248919 1 16988574510496221187
581208 293 18201717340861921990

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
7.95
0.99
0.75
2.75
0.17
-0.06
-0.22
-1.28
-0.84
-0.05
0.47
0
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
331.333

> <PUBCHEM_SHAPE_VOLUME>
113.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$