65550
  -OEChem-05112404183D

 20 19  0     1  0  0  0  0  0999 V2000
   -0.0438   -1.7034    0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104    0.5487    1.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    1.5753   -0.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384    0.2934   -0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341   -0.0752   -0.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720   -0.4016   -0.2506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2613    0.3391   -0.0660 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2853    0.3225    0.3495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4387   -0.4366   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709   -0.4622    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2376   -0.5483   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071    1.3312   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596    0.4962    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641   -1.4085   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -0.5910   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057   -1.5895    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -1.4307    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610    1.0136    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018    1.4113   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510    1.1519   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65550

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.45
16 0.4
17 0.06
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 -0.57
6 0.28
7 0.28
8 0.34
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0001000E00000002

> <PUBCHEM_MMFF94_ENERGY>
14.2108

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.696

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18131063835735539677
12897270 3 18336254696106657813
12932741 1 17313390075062891032
12932764 1 17241030085552541471
14325111 11 18337105760818839487
14993402 34 18409450284631848206
20653085 51 18187645851136826445
21293036 1 18334576849831273950
23235685 24 18410005537645269655
23552423 10 18191862538274551974
29004967 10 17385732378688927040
5084963 1 18272085002385853096

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
4.92
1.14
0.84
0.23
0.07
0.15
-0.12
-0.98
-0.22
0.04
0.23
-0.07
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
331.253

> <PUBCHEM_SHAPE_VOLUME>
109

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$