61917
 OpenBabel05082101303D

 22 21  0  0  1  0  0  0  0  0999 V2000
   -0.7857    1.6701   -0.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747   -1.0566    0.0232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7959   -0.2941    0.6990 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7577   -0.5963    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -0.9506   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -0.8341    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479    0.8721    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    1.1895    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -2.1184    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -0.3830    1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303   -1.2091    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -0.7794    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -1.5751   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154    0.0506   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -1.3381   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427   -1.9110    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -0.6443   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408   -0.3413    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    1.1954   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100    1.5388    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    1.0257    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902    1.8498    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  1  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  1  0  0  0
  4  7  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
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61917

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
22 0.06
3 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0000F1DD00000012

>  <PUBCHEM_MMFF94_ENERGY>
18.6916

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 11871232955710372030
16714656 1 18129949021376593338
18185500 45 17765425831170458778
20711978 78 16843896256444876439
21040471 1 17612599916657864337
21922407 69 15649913558744312960
24536 1 17557705763532871946
29004967 10 18114747164920931275
5084963 1 18272090474501301018
5943 1 14186190731502652023

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
2.4
1.55
1.09
0.15
0.42
-0.35
-0.05
0.59
-0.1
-0.33
0
-0.19
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
289.454

>  <PUBCHEM_SHAPE_VOLUME>
101.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
