125094
  -OEChem-05062404313D

 21 20  0     1  0  0  0  0  0999 V2000
    0.9287    1.1477   -1.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244   -1.0601    1.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -1.4260   -0.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732   -0.3890   -0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    0.4713    0.0573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5979   -0.3593   -0.0620 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9333   -0.4112    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164    1.5514    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    0.4752   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -1.1183   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -0.8993    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    0.1785    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    1.1265    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486    2.1285    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    2.2833    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    1.2177    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    0.9737   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640    1.8500   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184   -0.4192    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -0.9834   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461    0.1637   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
125094

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
18 0.4
19 0.4
2 -0.68
20 0.4
21 0.4
3 -0.68
4 -0.68
5 0.28
6 0.28
7 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0001E8A600000001

> <PUBCHEM_MMFF94_ENERGY>
22.9451

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.614

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 17481760408227775032
21040471 1 17968649553227593969
23552449 11 18059561512254750074
24536 1 17751631289473958813
29004967 10 17988631978613566418
5084963 1 18260822705209804973

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
2.97
1.4
1.06
1.65
0.24
-0.03
-0.93
0.42
-0.62
-0.17
-0.11
0.14
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.929

> <PUBCHEM_SHAPE_VOLUME>
102.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$