6849
 OpenBabel05082101303D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -3.3397   -0.4599    0.0010 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8167   -2.0409   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -0.8327    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2454   -0.1824   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    0.8488    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175    0.1565   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677   -1.5217   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    0.5102    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191    1.4928   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658    2.5068   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260   -1.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -0.8259    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    2.9973    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -2.4270   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401    1.2864    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645    1.7909   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782    3.5471   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -2.8790   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366   -1.0742    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
>  <PUBCHEM_COMPOUND_CID>
6849

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.52
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.52
20 0.15
3 0.91
6 0.13
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 anion
1 2 acceptor
6 4 5 6 7 10 11 rings
6 4 5 8 9 12 13 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>
00001AC100000001

>  <PUBCHEM_MMFF94_ENERGY>
56.382

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.48

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338797939115233894
11206711 2 18336830788338284260
11471102 20 18410006676317927495
161256 15 18413105074025305824
16945 1 18410856568345892132
17990270 104 18120652684781281827
193761 8 18338517422169795108
20201158 50 18335979843700745395
20645477 70 17976529839433384599
20871998 184 18129375990913441014
21501502 16 18266180530792908600
22802520 49 17626394419842356678
2334 1 17762338419551839880
23463225 33 18408886217881434632
23552423 10 18261118413628948308
23559900 14 17190944849108526894
241688 4 18409730621220932800
2748010 2 18267020548812327388
528886 8 18339639056962798114
66348 1 18411419548363974090
7364860 26 18126004003473263649
81228 2 18265339404054918288
8809292 202 18260271870995577282

>  <PUBCHEM_SHAPE_MULTIPOLES>
250.81
3.87
2.57
0.6
0.07
0.59
0
-1.46
0
-0.59
0
0.05
0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
554.582

>  <PUBCHEM_SHAPE_VOLUME>
135.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
