94154
  -OEChem-04242413103D

 22 21  0     1  0  0  0  0  0999 V2000
   -0.1666   -0.6712    1.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757    1.7127    0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    1.0458   -1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -1.4305   -0.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -1.2603   -0.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.2205    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.5349   -0.2294 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2704    0.6317    0.0262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5934   -0.2533   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415   -0.0892    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770   -1.1060   -0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    0.8545   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    1.5324    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644    0.3490   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356   -0.5405    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    0.5649    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -0.3692    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413    0.1161    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586    2.2145    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    1.7141   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711   -1.1539   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865   -1.6661    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  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 10  1  0  0  0  0
  5 22  1  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 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94154

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.28
18 0.4
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
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
1 5 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00016FCA00000002

> <PUBCHEM_MMFF94_ENERGY>
20.9484

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.763

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14692571056619919455
12716758 59 18057880251712552561
12932764 1 18131078142371868424
14128692 85 18410852178815449678
15310529 11 17917986191949902144
20653085 51 16588021320922905853
21061003 4 15410894076156832058
21293036 1 16805327703624779806
23235687 12 17489310814573386217
23552423 10 18334294262183902231
24536 1 17968672617186259712
29004967 10 14908185278104840219
369184 2 17704068469350535896
5084963 1 18113897156385673036

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
4.01
1.33
1.02
0.21
0.11
0.05
-1.26
-0.56
-0.25
-0.1
0.07
0
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
326.924

> <PUBCHEM_SHAPE_VOLUME>
110.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$