5961
 OpenBabel05082101303D

 20 19  0  0  1  0  0  0  0  0999 V2000
   -2.9088    1.1862    0.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819   -0.9834   -0.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341   -1.1917    0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169   -1.3509    0.3190 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.2042   -0.2233 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    1.0223   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522    0.0056    0.4320 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4594    1.1817    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988   -0.0146   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083   -0.0595   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    0.7571   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657    2.0081   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    0.2664    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    2.0111   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    1.4483    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302   -1.6499   -0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089   -2.0026    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137    1.1486   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103   -0.5501   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455    1.1683   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  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
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  1  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5961

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.57
16 0.36
17 0.36
18 0.37
19 0.37
2 -0.57
20 0.5
3 -0.57
4 -0.99
5 -0.8
7 0.33
8 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 1 2 9 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000017490000002A

>  <PUBCHEM_MMFF94_ENERGY>
25.8162

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18273496762552419304
12897270 3 18410852178799566935
12932764 1 17775564273208133105
14325111 11 18410575088968738656
14390081 3 18411979174023413849
15775835 57 18409170978376329413
20201158 50 18409166614826771666
21040471 1 18335985375565647840
21293036 1 18186801417384540894
23235685 24 18335136496960177648
23402655 69 18267289959980700245
23552423 10 18334857255260959373
29004967 10 18260272953464089512
3248919 1 17676490574500394192
5084963 1 18342738558961925409

>  <PUBCHEM_SHAPE_MULTIPOLES>
178.23
4.95
1.32
0.64
0.59
0.05
0
-0.02
0.46
-0.17
-0.02
-0.06
-0.01
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
341.224

>  <PUBCHEM_SHAPE_VOLUME>
107.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
