529068
 OpenBabel05082101313D

 26 27  0  0  1  0  0  0  0  0999 V2000
    0.6216   -1.1040   -1.2991 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565    0.7949    0.7145 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911    0.7999    0.1242 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8865   -0.1164   -1.0105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0892   -1.0083   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873    0.1708    1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184   -1.1222    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719    1.6435    0.3543 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4612   -0.9354    0.3017 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4952    2.6049   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663   -1.7277    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    0.4300   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   -1.9868   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070   -0.5037   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544    0.8343    1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -0.0439    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1363   -1.2605    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208   -1.9833    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673    2.2745    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433   -1.3692    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    3.1650   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687    3.3444   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950    2.0903   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -1.6859    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -2.7876    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -1.3560   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  1  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  6  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  1  0  0  0
  9 11  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529068

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
2 -0.46
3 -0.81
4 0.5
6 0.27
8 0.5
9 0.46

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 cation
5 3 4 5 6 7 rings
6 1 2 3 4 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
000812AC0000000F

>  <PUBCHEM_MMFF94_ENERGY>
26.1732

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.437

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 16966333868293858508
12138202 97 17617089210076128878
12423570 1 10028068944721800301
13024252 1 17243024440473217202
137420 1 10754248267134234197
14761567 1 15674325319968653788
14817 1 9713651667661302951
16945 1 18192708075453273619
17834069 17 17614572861372025147
18185500 45 17698987797943655014
20379382 53 18044112356230553105
20711985 344 17973145258562773152
23419403 2 14465613186392573166
23552423 10 18196093467629059759
241688 4 18339353072375908834
2748010 2 18341036450569182804
29004967 10 18262507221036584753
430814 3 17545051853544641965
5084963 1 17910672395009788317
528862 383 18194964277587403210
54338 74 18337950069753335759

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.09
3.06
2.27
1.29
0.26
1.11
-0.1
-1.7
0.73
1.06
-0.44
-0.28
-0.05
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.569

>  <PUBCHEM_SHAPE_VOLUME>
142.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
