8
  -OEChem-04262414483D

 22 21  0     1  0  0  0  0  0999 V2000
    0.9144   -0.9310    1.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    1.8595   -0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464   -1.3859    0.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223   -0.1143   -1.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023    0.1578    0.3662 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1830   -0.3242   -1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421    0.7128    0.4285 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7805    1.2362    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762   -0.9358   -1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988   -0.2749   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    0.5029   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -1.0973   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9022    1.0105    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840    0.8255    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    1.6266    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516    2.0751    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312   -1.3248   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.1934   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069   -1.7659   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -1.6665    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    2.2653   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   -2.0234    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
41
17
47
40
38
35
37
36
15
21
39
13
31
49
14
48
9
24
12
46
43
30
16
45
25
6
50
32
11
7
5
42
33
19
44
23
18
34
22
27
28
29
4
3
10
8
26
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
10 0.66
2 -0.68
20 0.4
21 0.4
22 0.5
3 -0.65
4 -0.57
5 0.28
7 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 9 hydrophobe
3 3 4 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000000800000001

> <PUBCHEM_MMFF94_ENERGY>
14.4794

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.669

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10247907258437718520
12716758 59 17979925904111576118
12897270 3 18335152981013063534
137420 1 8517967665117388040
14128692 85 17060348409317692756
16945 1 18261114032593449400
20653085 51 15647642010934842550
20711985 344 18267304231523839749
21040471 1 17822278055627608353
21061003 4 17274275932969332742
24536 1 17559942251756686833
29004967 10 18130232682249025712
5084963 1 14420145069374973860

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
3.11
1.47
1.21
0.01
0.37
-0.19
-1.11
0.54
-0.48
0.14
0.06
-0.15
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
346.557

> <PUBCHEM_SHAPE_VOLUME>
112.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$