93320
 OpenBabel05082101313D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.9370   -0.5929    0.6494 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923   -1.4119    0.3432 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    0.2334    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    1.2942    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371    0.6693    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760    0.8516   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -0.6307   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -0.4130   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    0.0820   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -0.7229    0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    2.2385   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415    1.4870    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    0.8128    1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    1.6191    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    1.6314   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    0.7362   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -1.1137   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    0.3790   -1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -1.2203   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  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 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93320

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
6
26
30
17
37
11
29
24
34
23
27
19
12
14
36
10
15
9
21
5
16
8
31
2
3
35
13
20
32
4
33
22
18
25
7
28

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
2 -0.56
5 0.23
6 0.2
7 0.23
8 0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
00016C8800000006

>  <PUBCHEM_MMFF94_ENERGY>
6.3375

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 18341597205567806676
12932764 1 17821727195838696944
14128692 85 18114185275745401517
14390081 3 8214146261027701005
18342897 55 15068627088824919922
20279233 1 18130495358359629478
20281407 28 18343304764252624111
20653085 51 13190882178991850655
20711983 138 17988082184060505305
21293036 1 14562535102057945777
23552423 10 18040712580119647961
29004967 10 17560793317054301056
3248919 1 18130779032380974048
528716 315 17822020808287244222

>  <PUBCHEM_SHAPE_MULTIPOLES>
163.5
5.59
1.29
0.98
0.92
0.06
0.14
2.24
0.4
-0.72
-0.09
0.68
0.06
0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
278.697

>  <PUBCHEM_SHAPE_VOLUME>
110

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
