7462
  -OEChem-12171809323D

 26 26  0     0  0  0  0  0  0999 V2000
    0.7199   -0.2501    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118   -0.3860    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754    1.1401   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314    1.3030    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    0.0267    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -1.3071    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321    0.0794   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    0.3945    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -1.1740    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250    0.1734   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -1.4416    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    1.8785    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    1.4204   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364    2.0278   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    1.7438    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895   -2.3094    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    1.1568   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.4430   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076   -0.1310   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    0.1417    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    1.4787    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    0.1479    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -2.0927    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    0.7275    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -0.7959   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202    0.7175   -0.9508 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  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7462

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.28
10 0.14
16 0.15
2 0.14
23 0.15
3 0.14
4 0.14
5 -0.28
6 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 2 7 8 hydrophobe
6 1 3 4 5 6 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>
00001D2600000001

> <PUBCHEM_MMFF94_ENERGY>
11.1056

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18410568517747799833
12897270 3 18341898476027399911
12932764 1 18060700567630726015
14325111 11 18410573955287185617
14390081 3 18201433662313462665
14993402 34 18114189639431979605
15310529 11 16298383573902955045
15775835 57 17530973513641965972
16945 1 18408886239314047123
19026448 5 16081088182164841843
193761 8 17689156033998756035
20201158 50 17846501422142921670
20645464 45 18060128860544819962
20645476 183 17604160314553720838
20653085 51 16702034032224143401
21040471 1 18337391526436269194
21293036 1 18335709355308147133
23235685 24 18408604751494652159
23402655 69 18194382413737961661
23552423 10 17825674622881095781
2748010 2 18122062271804854133
3248919 1 17821445755089693547
369184 2 18131343111710087306
5084963 1 18189618246111003946

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.92
1.27
0.93
0.78
0.02
-0.01
-0.37
-0.06
0.36
0.03
-0.87
-0.08
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
406.456

> <PUBCHEM_SHAPE_VOLUME>
122.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$