5354266
  -OEChem-10091913073D

 26 25  0     0  0  0  0  0  0999 V2000
   -2.1323   -0.1466    0.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -0.2568    0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326   -1.7493   -1.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -0.6282   -1.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966    0.6566   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    0.6875   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538   -2.0040    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -1.7700    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   -1.3211   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -0.8333   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    1.8998    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9779    1.2238    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600    3.1346    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382    1.1069   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    0.8878   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170    0.0999   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0876    0.1959   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    1.5142   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093   -2.6617    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302   -2.2178    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528    1.7835    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947    1.7424    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384    3.9993    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518    3.3054   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    1.5210    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748    0.6007   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5354266

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.71
11 -0.29
12 -0.29
13 -0.3
14 -0.3
19 0.15
2 -0.43
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
4 -0.57
5 0.42
6 0.42
7 -0.14
8 -0.14
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 14 hydrophobe
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051B31A00000001

> <PUBCHEM_MMFF94_ENERGY>
27.8389

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 9439409020982855536
12006461 19 8718534013235274649
122479 349 18409453561396625696
14123255 52 18336828580746524041
14123260 362 18335144214932201052
14251764 75 18054519010524169905
15534591 1 18410572890014217315
15775835 57 18338237051157766305
1741750 31 18410295795845866658
17834072 32 18410857642098941376
18915474 69 10735871794618961936
20621476 13 17325758185164974861
20645477 56 18130797788371117978
20671657 1 18120375345984840011
21079973 296 8862947152367801780
21524375 3 18338232665932847059
22182937 141 18340779199224229465
22926399 65 18342459248791358256
2306618 200 17986966325840247490
23402539 116 18196086870660228167
27216 239 18260837011661647641
305870 269 18260265213848905530
5207 123 9150591471763807729
568465 68 13695869224865254984
5939293 188 16967728564755843593
8199 26 18337953393979194057

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
7.99
2.86
0.94
8.72
1.12
-0.11
7.41
0.05
-2.83
0.36
-0.16
-0.35
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
512.913

> <PUBCHEM_SHAPE_VOLUME>
158.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$