33166
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.6165    1.7602   -0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848   -1.6976   -0.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -0.1798    0.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    0.3019   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746   -0.3626   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518    1.7019    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -0.5631    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545    0.3948   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   -2.2723    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773   -1.5268    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603    2.4434    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    0.4069   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981    1.7475    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945    2.0205    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    2.4663   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0240   -1.5290   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261   -0.0674    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -0.7564    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359   -3.3545    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481   -1.9892    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    2.1799   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272    2.2387    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    3.5174   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
33166

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
10 0.16
11 0.28
19 0.15
2 -0.62
20 0.15
3 -0.62
4 0.14
5 0.17
8 0.39
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 4 6 7 hydrophobe
6 2 3 5 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000818E00000005

>  <PUBCHEM_MMFF94_ENERGY>
41.6992

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9331549648838417695
13380535 76 18123182678332552062
14648413 74 18335700490670163049
16945 1 18411135840004522887
17990270 104 18337673001529258371
18185500 45 18123749759944311327
193761 8 18122061167972333494
19973954 147 18410856521359753745
21040471 1 18050004694720149956
23552423 10 18410573972609486181
241688 4 17978508624590333410
2748010 2 18124026841127384238
29004967 10 18192994820370973187
5084963 1 18131351907993013619
528862 383 18262791990295389905
66348 1 18409731780793368189

>  <PUBCHEM_SHAPE_MULTIPOLES>
210.54
3.21
2.69
0.62
1.63
0.78
0
0.01
-0.25
-1.35
-0.07
0.06
0
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
429.153

>  <PUBCHEM_SHAPE_VOLUME>
123.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
