33032
 OpenBabel05082101303D

 19 18  0  0  1  0  0  0  0  0999 V2000
    3.0543    0.0771    0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685    1.3536    0.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    1.4539   -0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620   -0.7123    0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3910   -1.2723    1.1395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -0.8413   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -0.9529   -0.1569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0586    0.3232   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.3239   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494    0.2471    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301   -1.7848   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491   -0.7346   -2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734   -1.7584   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933    1.3068   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    0.2873   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290   -1.4605    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -2.1320    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    0.9027    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470    1.2885    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  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  6  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>
33032

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.66
16 0.36
17 0.36
18 0.5
19 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.99
7 0.33
8 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 9 anion
3 2 4 10 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>
1

>  <PUBCHEM_CONFORMER_ID>
0000810800000015

>  <PUBCHEM_MMFF94_ENERGY>
11.7529

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.714

>  <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18342746251042585319
20653085 51 17703522085481743944
21040471 1 16988272088890187711
21922407 69 18340753863291173687
24536 1 18057876944798666151
29004967 10 17822567209990039484
5084963 1 18260823838754110572

>  <PUBCHEM_SHAPE_MULTIPOLES>
177.34
3.45
1.3
1.1
0.33
0.17
-0.12
0.58
0.75
-0.02
0.1
-0.19
-0.2
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
338.657

>  <PUBCHEM_SHAPE_VOLUME>
107.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
