12779
  -OEChem-10261502333D

 20 20  0     0  0  0  0  0  0999 V2000
    1.9649    0.4624    0.8469 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371    0.6887    0.0314 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    0.1027   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    0.2859   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410    1.2141   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231   -1.1799   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927    1.0428    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749   -1.3513    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097   -0.2399    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061   -1.0255   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -0.5698   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    1.1741   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510    2.2191   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -2.0544   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    1.9081    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -2.3500    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2621   -0.3733    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430   -1.4770    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149   -1.0418   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   -1.6121   -0.7192 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
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12779

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
8
11
13
5
4
7
9
2
12
3
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 0.23
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.23
3 -0.14
4 0.37
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000031EB00000001

> <PUBCHEM_MMFF94_ENERGY>
12.7064

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 9007057967860910664
124424 183 17917989456230555216
12932764 1 17560514118573709460
13024252 1 14706921844142272901
14325111 11 18411136948417165676
17834074 16 18411983533832210430
190213 19 17822008726945050260
19422 9 18259988188853523360
20645464 45 17988931067388236639
20871998 184 18199472236881295319
22485316 2 18410570695860662666
23402539 116 18202557385394683333
369184 2 18131064969965543425

> <PUBCHEM_SHAPE_MULTIPOLES>
213.49
7.24
1.38
0.78
7
0.18
-0.05
0.9
-0.48
-0.35
0
0.18
-0.05
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
400.637

> <PUBCHEM_SHAPE_VOLUME>
134.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
