71587538
  -OEChem-10241503373D

 27 26  0     0  0  0  0  0  0999 V2000
    1.9490   -0.8593    0.2048 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016    1.4047    0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3212   -0.4858    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123    0.3100    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    0.4328   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830   -0.5877    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8286   -0.3559   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.1842    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636    0.3791    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008   -0.2884    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364   -0.1338   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127   -1.0325    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -1.2314   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    0.8786   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270    1.0471    0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5714    1.1608    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4282    0.9992   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521   -1.1455    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632   -1.3061   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8313   -1.0692   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6790    0.3206   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9764   -0.9117    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1596    1.0092   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    1.0205    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8342   -0.9132    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944   -0.6344   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665    0.4882   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71587538

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.37
10 -0.29
11 -0.3
2 -0.57
25 0.15
26 0.15
27 0.15
6 0.06
8 0.65
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 7 hydrophobe
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
044456D200000001

> <PUBCHEM_MMFF94_ENERGY>
1.9714

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16370727028501234922
11287383 113 15791740719036333024
114248 4 17313104146363200431
12714333 28 16515405174951576758
12815109 37 18409728460720247407
14123238 8 17095241414835359407
1420 363 18060142050384305895
14251718 22 17313104163870253779
15048467 5 16732702748543625878
15242439 84 18410855477323939867
15501527 24 18260832613419697606
17834072 33 18342454876329670685
17834072 8 18410012143378746180
17834076 25 17749108889757131634
187816 3 18187086147914800616
20645477 70 18336543794471737218
20719005 15 18413388730787140250
20767249 13 17917992776013369671
20767249 213 15068625997692334094
23402539 116 13110959812803787665
23402655 69 18336256852380765461
23557571 272 18338520741973871532
366044 4 18187364333047244107
42788 4 18410573985151451136
68521 5 18339081492962351504
8209 1 18407759235869686815

> <PUBCHEM_SHAPE_MULTIPOLES>
224.36
13.25
0.94
0.69
2.95
0.09
0.03
-0.91
2.22
-0.06
-0.04
-0.28
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.467

> <PUBCHEM_SHAPE_VOLUME>
146.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
