3017811
 OpenBabel05082101313D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -0.2485   -1.7031    0.1122 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931    0.7024   -0.7698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635    0.6217   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049   -0.1535   -0.7889 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4176   -1.2225    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -0.2081   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    1.0427    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289    0.1239   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598    0.7964    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    1.5319   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   -0.4047   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -1.9391    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -1.1298    1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -1.0335    0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027    0.4278    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1325   -0.6138   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    0.1997    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572    1.6508    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    1.6655    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455    0.1514   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    0.9659    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784    1.7552   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  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
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3017811

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
2 -0.7
4 0.48
5 0.29
8 0.33
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 6 7 hydrophobe
5 1 2 4 5 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
002E0C5300000005

>  <PUBCHEM_MMFF94_ENERGY>
17.1338

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12441983630466136870
14325111 11 18408601461307077877
15775835 57 18343026553551506297
16945 1 18334573594035157863
20653085 51 16916526799357500088
21028194 46 18412825793866372348
21040471 1 18334860532379100118
21922407 69 18199753535663645907
23235685 24 18409442617840931028
23552423 10 18127693716869932495
29004967 10 17240769449562063116
369184 2 18410005537703298413
5084963 1 18342455889773173350
528862 383 18041549257161042634

>  <PUBCHEM_SHAPE_MULTIPOLES>
184.08
3.67
1.45
0.96
0.26
0.53
-0.14
-0.89
-0.05
0.14
-0.26
-0.19
-0.15
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
344.783

>  <PUBCHEM_SHAPE_VOLUME>
117.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
