5359375
  -OEChem-04252404003D

 21 20  0     1  0  0  0  0  0999 V2000
   -2.3121    1.9180    0.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    0.7660   -1.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -1.7521   -0.1801 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8021   -1.6394    0.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    0.6966    0.0075 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6991    0.7550    0.1469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -0.5466    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -0.4626    0.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0431   -0.5487   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919    0.7702   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585   -0.5746   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841    0.6181   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -1.4508    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    0.3012    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -0.4099    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    0.3477   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -1.3917   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -1.6745   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176   -1.5739   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    1.5521   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840    2.7139    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  3  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  2  0  0  0  0
 12 20  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
5359375

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
34
30
42
18
11
52
17
32
14
28
8
15
46
4
55
49
29
25
40
50
36
54
47
6
12
51
20
13
2
9
24
53
21
10
37
48
16
5
26
7
3
31
22
23
38
45
41
33
27
19
44
39
43
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 0.66
11 -0.29
12 -0.02
18 0.36
19 0.36
2 -0.57
20 0.15
21 0.5
3 -0.85
4 -0.99
5 1.36
6 -0.49
8 0.33
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 4 cation
1 4 donor
3 1 2 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051C70F00000001

> <PUBCHEM_MMFF94_ENERGY>
13.1561

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18269552754161121761
12932764 1 18336846202960455195
14325111 11 18411141333478613074
14390081 3 18410579457076975337
14897335 6 18409163290384954054
15775835 57 17988927751504828341
19973954 147 18410020909549512849
20645464 45 17676210169091859571
20645477 56 18334861593426004109
20653085 51 18054520114477138953
20828058 44 9367356911961010500
20871999 31 13686301244974228209
21293036 1 16702300169862142056
23402539 116 18042400399673473243
23557571 272 18271252711102303279
305870 269 17749383733067201298
3248919 1 18058728000963403563
6333449 129 18410293631472434603

> <PUBCHEM_SHAPE_MULTIPOLES>
214.4
7.03
1.55
0.83
5.59
0.06
0.02
-2.24
0.23
-0.63
-0.04
-0.47
-0.04
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.321

> <PUBCHEM_SHAPE_VOLUME>
129

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$