71113
  -OEChem-04242413253D

 27 26  0     0  0  0  0  0  0999 V2000
    0.2225    1.4146   -1.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745    2.5536    0.5705 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    0.1465    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121   -0.9060    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093   -0.4175    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599   -0.4025    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481   -0.8562   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    1.4127   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -1.4818   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248   -1.4635   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    0.4285    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -1.1888   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -1.8135    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0515    0.3421    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -1.2697    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    0.4714   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7289   -0.0894    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245   -1.6030   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -0.0020   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076   -1.7984   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558   -1.1044   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -2.3602    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0988   -0.7412    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668   -1.7680   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629   -2.3473    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586    2.5372    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    3.4594    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71113

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
25
55
30
59
58
42
41
37
48
23
22
39
36
46
57
53
26
19
47
32
20
43
31
44
3
29
34
8
52
40
15
54
16
50
28
51
21
2
14
24
18
10
49
33
27
12
5
7
13
11
35
17
38
9
56
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.8
26 0.37
27 0.37
3 0.06
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 2 donor
1 9 hydrophobe
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000115C900000001

> <PUBCHEM_MMFF94_ENERGY>
7.8558

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17689434205850411925
12423570 1 14594520088541306080
14120999 15 17458063742031226381
14128692 85 18341613784299740331
15477762 27 18267861881614413183
18410436 195 18343014532069738113
20645477 70 18050272967653935703
20653085 51 12973891360042722786
20708731 107 18044940314388070983
20711985 327 18272375303647074487
20711985 344 18117270367949578064
58734985 102 18262244429420715510
81228 2 18263648359592921312

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
4.49
2.13
0.94
0.44
1.39
-0.1
-4.08
-0.54
-0.11
-0.1
-0.11
0.2
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
355.132

> <PUBCHEM_SHAPE_VOLUME>
124.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$