791
 OpenBabel05082101303D

 22 21  0  0  1  0  0  0  0  0999 V2000
    0.6089    1.9954   -0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    0.4036   -0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -1.1461    1.3103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -0.9153    0.0503 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3558   -0.2005    0.8045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8681    0.0403   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479   -1.8181   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    0.9070    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122    0.7336   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001   -1.5730    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    0.3720    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326   -0.5626   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    0.6845   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765   -2.3327   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -1.2503   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -2.6019   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245    0.2895    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    1.4796    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    1.6203    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267   -1.6222    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -1.8713    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    2.5867   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  1  0  0  0
  5  9  1  0  0  0  0
  5 11  1  1  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 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
791

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
2 -0.57
20 0.36
21 0.36
22 0.5
3 -0.99
5 0.33
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 7 hydrophobe
1 8 hydrophobe
3 1 2 9 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
000003170000000B

>  <PUBCHEM_MMFF94_ENERGY>
9.0541

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16471814744073264346
137420 1 13512298508808660434
18185500 45 18192126373656885243
20096714 4 18335700606433475561
20653085 51 18195269907671488612
21040471 1 18131062732177007235
23211744 25 16245998755373664951
24536 1 17772741904095132053
29004967 10 17024295341148512250
5084963 1 17968944239460371293
68250623 7 18260842526088679043

>  <PUBCHEM_SHAPE_MULTIPOLES>
168.5
2.63
1.75
1.09
1.18
0.08
0.17
-0.83
0.06
-0.11
-0.36
-0.32
0.29
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
311.684

>  <PUBCHEM_SHAPE_VOLUME>
105.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
