12263095
  -OEChem-04242403303D

 26 25  0     1  0  0  0  0  0999 V2000
   -1.1237   -0.1155   -0.2655 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1875    0.5838    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -0.1679   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    0.7433    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068   -1.5427    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116    0.5354    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746    0.1885   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709   -0.2249   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470   -0.1727   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125    1.5929   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    0.7080    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -0.2484   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514   -1.1851    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978    0.8554    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175    1.7510   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138   -2.1784   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323   -1.5508    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -2.0278    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    0.6285    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    1.5504   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059   -0.0208   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4593    0.9184    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -0.7281    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -1.2331    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594   -0.3119   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    0.2975    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12263095

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 hydrophobe
1 7 hydrophobe
1 8 hydrophobe
5 1 2 3 4 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00BB1EB700000001

> <PUBCHEM_MMFF94_ENERGY>
1.6682

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.343

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14908180845767221017
12932764 1 17023170661313068132
14325111 11 18410855434611624069
14390081 3 18202280303362537672
15310529 11 16009018463086097248
190213 19 17240204330745102820
20201158 50 18202568362835290958
20645464 45 18343310261900453343
20719005 15 18413388739271592798
21293036 1 18411415111916036493
23235685 24 18411132528478989279
23402539 116 18201992214579328973
3248919 1 14261079826112612140
366044 4 18410009927566238755
528862 383 17386555856636626819
5460574 1 8862942779447509597

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
6.47
1.08
0.67
2.55
0.36
0
-0.53
0.33
-0.4
-0.11
-0.01
0.01
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
285.454

> <PUBCHEM_SHAPE_VOLUME>
111.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$