44163790
  -OEChem-12282219423D

 27 27  0     1  0  0  0  0  0999 V2000
    0.4643    2.0249   -0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -0.1484    0.2085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5989   -1.4796    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -0.3218    0.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1583   -1.4725   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    1.0240    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    1.0004    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268    0.0716   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -0.2604   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686   -0.0588   -1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267   -0.3792    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2911   -0.1936    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -2.3022   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904   -1.6865    1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -0.4671    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141   -2.4307    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901   -1.4206   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357    0.9782    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836    1.9791    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165    0.1887   -1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308    0.9750   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937   -0.7715   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -0.9818   -2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    0.7364   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    0.2102   -1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -0.3346    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5250    1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  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
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 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 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44163790

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.14
11 -0.3
26 0.15
27 0.15
4 0.2
6 0.06
7 0.45
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
5

> <PUBCHEM_CONFORMER_ID>
02A1E2CE00000001

> <PUBCHEM_MMFF94_ENERGY>
14.4663

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18341345434874675757
12423570 1 17322667935009764089
12524768 44 18201444713390928658
12932764 1 17458638829788897230
13024252 1 15213024838314347307
15310529 11 16878236345316222619
15775835 57 17749683972665993518
161256 15 17759537954978095131
16945 1 18411989052400630915
20201158 50 18272928327836090302
20645476 183 17822305603400710526
20653085 51 16371011767130883815
21040471 1 18195822759998203752
22802520 49 17842864155815624734
23235685 24 18411699855399704795
23402539 116 18130207294729130510
23552423 10 17973732672565340929
2748010 2 18123188167337660243
29004967 10 15769774624360657394
369184 2 16008760112171175235
5084963 1 17603587469058608715
528886 8 18339078194627207409

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.96
1.51
1.15
1.02
0.23
-0.44
-0.44
-0.44
-0.34
0.18
0.09
0.02
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.587

> <PUBCHEM_SHAPE_VOLUME>
131.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$