12398
  -OEChem-04242421183D

 53 52  0     0  0  0  0  0  0999 V2000
    0.0106    0.4314   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -0.4279   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699   -0.4383   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    0.3929    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    0.4179   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126   -0.4663    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965   -0.4519   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737    0.4016    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622    0.4069   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3388   -0.4589    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3560   -0.4133   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6331    0.3602    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6558    0.3888    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9321   -0.4491    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9137   -0.4775    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1843    0.4109   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1749    0.3727    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    1.0704   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    1.0938    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -1.0822   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   -1.0825    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -1.0892   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.0900    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246    1.0598    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.0348   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    1.0565   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324    1.0815    0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037   -1.0715    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205   -1.1610   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768   -1.1051    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149   -1.1005   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703    1.0224   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0777    1.0816    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683    1.0824   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458    1.0399    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3313   -1.0959    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3344   -1.1304   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3188   -1.1333    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3881   -1.0063   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6364    1.0268    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6248    1.0100   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6483    0.9505    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6840    1.1295   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9721   -1.0698    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9284   -1.1341   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9057   -1.0751   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9263   -1.1777    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1950    1.0155   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2397    1.0858    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0792   -0.2191   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2277    0.9648    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0629   -0.2657    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2060    1.0579   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12398

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 16 hydrophobe
1 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000306E00000001

> <PUBCHEM_MMFF94_ENERGY>
-5.839

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
14123256 10 18410855460133462542
14251764 46 18410573985151464135
14251920 1 18410856555350129522
15510794 2 18412268332586412374
232437 2 18409448089545142922
23521765 1 18341895194640652646
23581129 1 18409448089539575815
33684 2 18410573985156725890
67123 10 18410855468718096389
8209 1 18410575088958046214

> <PUBCHEM_SHAPE_MULTIPOLES>
349.85
39.46
0.8
0.62
0.17
0.01
0
-1.61
0.89
0.01
0
0
0
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.85

> <PUBCHEM_SHAPE_VOLUME>
228.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$