29251
  -OEChem-09042103223D

 49 48  0     0  0  0  0  0  0999 V2000
    7.8303    1.4127   -0.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -0.4977    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    0.3440    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    0.3441    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -0.5056    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -0.4922    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9490    0.3675    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    0.3106    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2442   -0.4431   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -0.5680   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5005    0.4303   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718    0.2338   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7917   -0.3808   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352   -0.6265   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0407    0.4819   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    0.1840   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1026   -0.5948   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -1.2027    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -1.0985   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    0.9074    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    1.0802   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466    0.9262    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    1.0658   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359   -1.1026   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -1.2083    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -1.1763    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -1.1217   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945    0.9806    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801    1.0608   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069    0.9128    1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.0135   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3240   -1.1239    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1929   -1.0692   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752   -1.1764   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -1.2654    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    1.0525    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4160    1.1150   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450    0.8961   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3270    0.8896    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8894   -1.0527    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7316   -1.0147   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656   -1.2954    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5194   -1.2382   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9945    1.1398   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9315   -0.1472   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1541    1.1042    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -1.0925   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9568    0.0837   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1703   -1.3326    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29251

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
13
43
25
23
16
7
24
5
11
31
26
10
8
15
12
4
17
39
34
41
6
18
19
46
27
40
20
44
38
42
37
49
32
3
50
29
35
33
21
28
9
30
2
22
36
14
45
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
14 0.06
16 0.45
17 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000724300000001

> <PUBCHEM_MMFF94_ENERGY>
-0.2429

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18272375287231869443
11638347 137 9151179757391496032
14123256 10 18410575080368111623
14251764 18 17418380181372965842
14251764 46 18408604760538299795
14251920 1 9583519816583547126
15510794 2 17821452352597667987
155225 1 17895197740830580252
16120349 18 18410574020155300500
18006028 8 17132115740522654536
21095086 128 12895356585944501780
21150785 3 18131350808291455659
21362267 313 15719938134555839177
22224240 67 16805604784939715330
232437 2 18413671305128123471
23521765 1 18342176665427962563
23581129 1 18409449184756255779
246663 6 14189576342811291499
33684 2 18411699881090491066
4325135 7 18413389834488208023
67123 10 18410855468723371151
8209 1 18410575084668360171

> <PUBCHEM_SHAPE_MULTIPOLES>
343.98
36.62
0.88
0.65
13.13
0.08
0
2.22
5.49
-0.67
0.01
0.09
-0.01
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
618.874

> <PUBCHEM_SHAPE_VOLUME>
221.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$