611
 OpenBabel05082101303D

 19 18  0  0  1  0  0  0  0  0999 V2000
   -2.7685    0.7687    0.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267   -0.0301    0.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703   -1.2040    0.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820    1.1616    0.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    1.4174   -0.7678 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -0.9571   -1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    0.0864   -0.9483 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1341   -1.1430   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -0.2163    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    0.1165    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186   -1.9290   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6868   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904    0.0702   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -1.9154   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -1.5142    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283    1.5942    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503    2.1006   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    0.5804    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    0.7901    0.3928 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>
611

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <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>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000026300000022

>  <PUBCHEM_MMFF94_ENERGY>
20.0252

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.714

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18114741641450479027
12423570 1 9710864100847747007
14128692 85 14563109072791999171
15775835 57 15554172484386469587
20653085 51 13541916770827915826
20653091 64 16373000938600864091
21028194 46 16845570945687150046
23235685 24 17704066274754096866
29004967 10 18335139786820678466
369184 2 17676757712955340063
5084963 1 16272205314415803239

>  <PUBCHEM_SHAPE_MULTIPOLES>
177.34
3.57
1.29
1.03
0.84
0.05
-0.15
0.45
1
-0.03
-0.04
-0.27
-0.11
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
341.194

>  <PUBCHEM_SHAPE_VOLUME>
106.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
