11850
  -OEChem-06042102343D

 26 25  0     1  0  0  0  0  0999 V2000
    0.6052    0.9610    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835   -0.6342   -1.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -1.3956    0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612    1.7348   -0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336   -0.2653   -0.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146   -1.4366    0.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    0.5704    0.0935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7391   -0.2291   -0.1459 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8353   -0.2023   -0.2748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0222    0.5503    0.2064 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1283    0.5637   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152   -0.2169   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    1.4874   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256   -1.1379    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205   -0.5134   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868    0.8506    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361    0.8210    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785    1.4796   -0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -0.4520   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1917    0.3726    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    0.1508    1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382    0.1706   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -2.0227    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    2.2471   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686   -1.0770    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -1.2067    1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11850

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.28
11 0.28
12 0.28
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
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
1 6 acceptor
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00002E4A00000002

> <PUBCHEM_MMFF94_ENERGY>
27.0795

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.925

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16773802497506030228
11062470 55 8286204937323567054
12032990 46 18131360699901864286
12932764 1 18060123349917084684
14325111 11 18334857186530900668
14993402 34 17346875650220989693
15309172 13 17203615895308671071
15310529 11 18408880711485467332
16945 1 17131541769609109813
17844478 74 18341334465412378185
18511873 20 12535353389145162506
190213 19 18272370871441051188
20281407 28 18410856585689304835
207724 885 16917351458584177320
21061003 4 17561086916670954009
21293036 1 17775282763940333852
23402539 116 15791725317642474734
3248919 1 18114446877850183753
5084963 1 18413670227465690177

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
6.01
1.25
0.97
2
0.05
-0.01
-0.97
-0.02
-0.54
0.09
-0.13
0.01
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.807

> <PUBCHEM_SHAPE_VOLUME>
131

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
