75282
  -OEChem-10091913053D

 22 21  0     0  0  0  0  0  0999 V2000
   -1.3808    0.2438   -0.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    0.2509    0.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332    0.8778    0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341    0.8769   -0.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    1.4104    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    1.4102   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    0.1130    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    0.1125   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939   -1.1376   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944   -1.1381    0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4610   -1.5096   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -1.5104    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    2.3080   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    1.3819    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    2.3097    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338    1.3840   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -1.7444   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277   -1.7441    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8342   -2.4281   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1515   -0.9252    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343   -2.4289    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521   -0.9263   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75282

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 -0.14
11 -0.3
12 -0.3
17 0.15
18 0.15
19 0.15
2 -0.43
20 0.15
21 0.15
22 0.15
3 -0.57
4 -0.57
5 0.28
6 0.28
7 0.71
8 0.71
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 12 hydrophobe
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0001261200000001

> <PUBCHEM_MMFF94_ENERGY>
19.3916

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18413386518731361179
11769659 78 18410571790423312292
1420 369 18413670214211893367
14251710 61 18410573989446853666
14576447 43 18336829809344203454
15477762 27 18188208809659154916
177051 138 18411979148480430782
17834072 32 8646773313312644663
18186145 218 15430040954378852836
18915474 69 18334576871237811366
19422 9 18410859858174718373
20281407 28 18412544301425189864
20281475 54 18410857663451945220
20645477 70 18114176449598255014
20671657 53 18409166653608298973
21652331 79 10303819791195455819
22485316 2 18410571786128429445
22646028 28 18410571786128520386
23500284 214 11023820703893098743
94968 8 18335700580785043098

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
9.27
1.72
0.75
0
0.16
0
5.58
0
0
0
0
-0.04
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.132

> <PUBCHEM_SHAPE_VOLUME>
135.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$