9011
  -OEChem-10091907323D

 43 42  0     0  0  0  0  0  0999 V2000
   -0.6063    1.7387    0.4186 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080   -0.3460    0.4152 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -1.3948    0.4177 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0010    1.4441 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    4.4551    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -2.2234    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8597   -2.2287    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    4.5267   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521   -2.5588   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919   -1.9696   -0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    3.1059    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -1.8322    1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -1.2718    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874    5.9197   -1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836   -3.0372   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1733   -2.8826   -1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610    4.6912    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674    5.2296    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -1.4198    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -3.0985    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331   -3.2658    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135   -2.1258    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    4.2625   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651    3.8143   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988   -3.3409   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328   -1.6837   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3899   -0.9258   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -2.1345   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    2.9038    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    3.1554    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225   -2.6616    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -1.6567    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -0.2426    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -1.4931    2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636    6.2041   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    5.9516   -2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    6.6650   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8537   -2.2667   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851   -3.2727   -2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250   -3.9398   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937   -3.9351   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257   -2.6826   -2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261   -2.7230   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9011

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
24
5
19
7
25
4
17
11
2
3
15
8
21
12
20
23
6
13
9
16
18
10
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.32
11 0.23
12 0.23
13 0.23
2 -0.32
3 -0.32
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 15 hydrophobe
1 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000233300000001

> <PUBCHEM_MMFF94_ENERGY>
-2.1072

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12788726 201 18046343029052883931
14251757 5 18121501254359947485
15842332 3 17700996576404020923
15878777 1 11378703577984002809
17539 30 18195244416982395698
21304303 282 17399763057112497623
3057174 1 16825306611374358868
58779409 8 17763465011249273130

> <PUBCHEM_SHAPE_MULTIPOLES>
344.67
8.64
8.63
1.7
1.5
18.8
0.38
-18.82
4.88
-1.49
4.88
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
564.492

> <PUBCHEM_SHAPE_VOLUME>
236.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$