6262
  -OEChem-05082416133D

 21 20  0     1  0  0  0  0  0999 V2000
    1.6884   -1.5615    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -0.6169   -1.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    1.8348   -0.4347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082   -0.4932   -0.7057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416    0.5599    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    0.1323   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    0.7429    0.5227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7133   -0.0799    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -0.5185   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    1.4975    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -0.1908    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -0.7970   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    0.8981   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.9851    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897    0.8452    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -0.8521    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    1.6194   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.9358   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    0.2311   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561   -0.5799   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654   -2.3755    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6262

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
28
35
37
27
29
38
7
30
11
8
34
26
36
32
21
19
33
16
24
12
2
31
9
13
23
17
5
3
22
15
25
6
14
10
18
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
17 0.36
18 0.36
19 0.36
2 -0.57
20 0.36
21 0.5
3 -0.99
4 -0.99
7 0.33
8 0.27
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
3 1 2 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0000187600000001

> <PUBCHEM_MMFF94_ENERGY>
0.371

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18040722488841145951
12932741 1 17676211316227883945
12932764 1 18333170566180617535
14128692 85 18059584567660365368
14390081 3 12973608841615520295
20653091 64 18343303664830706464
23552333 60 18202566202181833248
23552423 10 18411703192573592897
23552449 11 18201145603088674817
29004967 10 18334576823924443680
3248919 1 18338230570199725449

> <PUBCHEM_SHAPE_MULTIPOLES>
163.52
4.32
1.32
1
4.26
0.21
0.02
-1.26
0.97
-0.89
0.01
-0.23
-0.09
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.933

> <PUBCHEM_SHAPE_VOLUME>
102.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$