836
 OpenBabel05082101303D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -3.0763   -1.6158    0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    1.4035   -0.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172    1.1068    0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    0.6588    1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488   -1.8223    0.7357 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -0.6903   -1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093   -0.8423   -0.2499 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0217   -0.2123   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186   -1.1438   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315    1.1474   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   -0.7028    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.4613    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615    1.5884   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199    0.6635    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200   -1.6460   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107    0.0117   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -1.1758   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -2.2082   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006    1.8786   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    2.6540   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -1.4627    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -1.9835    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -2.5104    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    2.2537    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564    0.3331    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
836

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 -0.15
11 0.08
12 0.66
13 -0.15
14 0.08
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.36
22 0.36
23 0.45
24 0.5
25 0.45
3 -0.53
4 -0.57
5 -0.99
6 0.14
7 0.33
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 5 donor
3 2 4 12 anion
6 8 9 10 11 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
18

>  <PUBCHEM_CONFORMER_ID>
000003440000000C

>  <PUBCHEM_MMFF94_ENERGY>
29.4795

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.656

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18410012165001262671
12251169 10 18337106748629681946
12382932 28 18410014346813117337
12696612 119 18411133649813866660
12932764 1 18114468850950401639
13764800 53 18131915965968999585
15219456 202 18059864947599763958
15775835 57 18413111640993111930
16945 1 18128245890507457726
17357990 137 13973690520284333722
17804303 29 18047476621177678966
20361792 2 15647053729111354358
20528008 55 18341609287716764997
20653085 51 11167944683983560151
21501502 16 18343577430283072351
21501925 9 18264212568467664631
22445834 79 17823978931148680290
23175994 123 17058662768051414526
23388829 49 18052812839038441823
2748010 2 18341061739479150759
369184 2 18335697204887858167
7364860 26 18270122284379454918

>  <PUBCHEM_SHAPE_MULTIPOLES>
259.66
5.19
1.73
1.1
0.77
0.12
0.07
-0.57
1.47
0.21
0.1
-0.57
-0.01
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
542.883

>  <PUBCHEM_SHAPE_VOLUME>
146.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
