526195
 OpenBabel05082101313D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.4243   -0.9365   -0.7563 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333    0.1893    0.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586   -0.0031    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222    0.3830   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    1.2285    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359   -0.9213    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    1.0661   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515   -1.0060   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    1.0904   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -0.4844   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898    1.9258    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558    0.9528    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095    1.7781    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -0.4114    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -1.2746    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050   -1.8319    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587    1.3362   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259    1.9869    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    0.0279   -1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591   -1.6358   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915   -1.6032    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584   -0.7689   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  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
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
526195

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
15
5
2
18
3
8
14
16
9
11
10
7
13
12
4
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
19 0.18
2 -0.56
3 0.23
7 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 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>
000807730000000F

>  <PUBCHEM_MMFF94_ENERGY>
31.9035

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14261071042735862343
15310529 11 17632568379389877208
16714656 1 17095816416551402830
21040471 1 15647315473034440399
21293036 1 17022623099789820030
21922407 69 18128828610337838616
23552423 10 18409731767866339871
24536 1 18115600373032776952
29004967 10 17986949854777634959
369184 2 17561079194066424435
5084963 1 18333446543092871709
528862 383 14762632023435988251

>  <PUBCHEM_SHAPE_MULTIPOLES>
162.62
3.24
1.34
1.1
0.49
0.09
0.05
-0.8
-0.33
-0.16
0.07
-0.25
-0.06
-0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
284.882

>  <PUBCHEM_SHAPE_VOLUME>
109.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
