5311110
  -OEChem-05122405503D

 20 19  0     1  0  0  0  0  0999 V2000
    0.2428   -1.5627   -0.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434    1.1148    1.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489   -0.8519    0.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    0.3540   -0.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    0.8276   -1.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -0.6579    0.3675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1659    0.2503    0.0293 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3264    0.0982    0.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4290   -0.5516   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    0.9792   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -1.2710    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412    0.8817   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    0.7305    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -1.1576    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991   -1.2059   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -2.1288   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.8220   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048    1.6670    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315   -0.3622    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402    0.8792   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311110

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
15
22
13
11
8
21
20
23
5
17
16
9
19
2
10
6
7
18
3
4
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.45
16 0.4
17 0.06
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 -0.57
6 0.28
7 0.28
8 0.34
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00510A8600000001

> <PUBCHEM_MMFF94_ENERGY>
13.9831

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.7

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18060140959430782381
12932764 1 18339639048720958057
14325111 11 17967248728179697027
14390081 3 17313101981726200165
15775835 57 18187085095695526300
21040471 1 18202281407322100498
21293036 1 18200316648736322341
23552423 10 18126853698697578399
3248919 1 18412544280335247867
5084963 1 18335128761486674986

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
4.3
1.2
1.02
1.59
0.15
0.07
-0.87
-0.88
-0.32
-0.08
-0.23
-0.08
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
331.525

> <PUBCHEM_SHAPE_VOLUME>
109

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$