802
 OpenBabel05082101303D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.6927    0.8681   -1.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423    0.9842    1.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   -2.0071   -0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -0.0865    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630   -1.1710    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -0.6383   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -2.3386    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.0736    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    1.3162    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    0.1454   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743    2.1127    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    1.5342   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    0.3545    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -1.5764    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -1.5904   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -3.3753    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.6705   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    1.8451    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876   -0.3041   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778    3.1953    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223    2.1718   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    1.7882   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
802

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
5
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 0.66
16 0.15
17 0.27
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.5
3 0.03
5 -0.18
6 -0.15
7 -0.3
8 0.24
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 13 anion
5 3 4 5 6 7 rings
6 4 6 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
0000032200000006

>  <PUBCHEM_MMFF94_ENERGY>
26.809

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.67

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410573998110316694
10967382 1 18410857641992653688
11206711 2 18051130598921947294
11471102 20 18338233752628131741
12491281 212 18339653329207824544
12654215 9 18190170192147333508
13380535 76 18337949103285675282
15775835 57 18336552715039137581
16945 1 18338515227240702510
17844478 74 17895489059006935721
193761 8 17545883729060032146
19973954 147 17978231882894396904
20510252 161 17693661823911839320
21040471 1 18194683902465120746
21524375 3 18337388365330075674
2334 1 18266458904666087980
23402655 69 18341599405266120645
23559900 14 18270976751808333972
241688 4 17474390171322819834
25 1 18409451362336349476
2748010 2 18338521957670791726
5084963 1 17985831664110345867
528886 8 18411696603909021128
53812653 166 18412825811025181656
63268167 104 18411697647549202689
81228 2 17472979978814191202

>  <PUBCHEM_SHAPE_MULTIPOLES>
250.81
4.16
2.33
0.75
0.96
0.63
-0.03
-1.74
0.01
-0.47
0.02
0.38
-0.18
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
548.173

>  <PUBCHEM_SHAPE_VOLUME>
136.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
