107175
  -OEChem-09042107053D

 32 32  0     1  0  0  0  0  0999 V2000
   -0.5964    1.5029   -1.6472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    1.5738    0.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    0.1068   -0.6433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0317    1.1401   -0.3826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7393   -0.7143   -0.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4799   -1.2197   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382    0.5947    0.5315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6386   -1.7567   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567   -0.1053    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996   -1.2772    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -1.0731    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    1.2280    1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    0.4922   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    2.0795    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467   -0.5053   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -1.9914   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   -1.0445   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375    0.4235    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -2.6457   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177   -2.0905    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -0.5437    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283   -0.5736    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -2.2100    0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -1.4872    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -0.7852   -0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225   -1.0923    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390   -2.1018    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    1.8139    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878    1.0666    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.8308    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236    2.1247   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    2.3799    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  0  0  0  0
  2  7  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107175

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
29
10
8
26
31
20
5
30
17
21
38
15
28
37
22
6
24
4
36
34
27
32
33
13
3
14
25
11
1
16
23
18
35
19
7
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.68
31 0.4
32 0.4
4 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
3 9 11 12 hydrophobe
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0001A2A700000002

> <PUBCHEM_MMFF94_ENERGY>
27.1678

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.454

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 14566422833313221359
10857977 72 18335421308878648571
12138202 97 17316184844652563127
12251169 10 18271804653049335362
12423570 1 8996742362395490724
13024252 1 15430305880872581908
13839132 238 17917164822198558296
15076042 46 18272369784677156024
16945 1 18197213869840593936
18185500 45 17619909895118968039
19837323 101 12247676101659567653
20653085 51 13038626322730179050
20653091 64 17606418788841035825
21922407 69 17095248003468094326
23419403 2 15761839659465214247
2748010 2 18341618087672049535
369184 2 17846206787112063994
5084963 1 18334574620732762578
528862 383 17391357690181646581
54338 74 17967813881372193943

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.86
1.85
1.21
0.86
0.07
-0.26
-0.62
1.79
-0.33
-0.11
-0.04
0.21
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
459.931

> <PUBCHEM_SHAPE_VOLUME>
141.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$