59139268
  -OEChem-04182401293D

 21 20  0     0  0  0  0  0  0999 V2000
   -3.8935    0.1725   -0.2438 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405    0.4198   -0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -0.0200    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   -0.2039    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515    0.3092   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342   -1.3734   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462    1.0230    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820   -0.3271    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853   -0.1140    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -1.2911    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654    0.0380    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    0.1192   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    1.4003   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104   -1.3388   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342   -1.6873    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -2.1546    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707    1.1807   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102    0.7274    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    1.9891    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -1.4122    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530   -0.1070    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59139268

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.34
2 -0.56
3 0.28
4 0.28
8 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_CONFORMER_ID>
038664C400000002

> <PUBCHEM_MMFF94_ENERGY>
8.1194

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18333448759380463809
12932764 1 17203600489002400289
14325111 11 18410575089232437299
14390081 3 17967529064884689637
20645477 70 18341047415610653367
29004967 10 18409169913408998008
3248919 1 18411698781367775947
5460574 1 9439406825974894969

> <PUBCHEM_SHAPE_MULTIPOLES>
151.49
6.09
1.04
0.67
3.56
0.21
0.03
-0.41
-0.21
-1
-0.07
0
0.02
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
267.302

> <PUBCHEM_SHAPE_VOLUME>
100.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$