61845
 OpenBabel05082101303D

 17 16  0  0  1  0  0  0  0  0999 V2000
    1.1774   -0.9170   -0.4729 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -0.9506    0.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    0.7156   -0.4190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0840    0.6198   -0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    1.2284    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817   -0.3013   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963   -0.3950    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041    1.4064   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900    0.2684   -1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513    1.6115   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    1.5993    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    2.0848    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842    0.4836    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213   -0.3631   -0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -0.2153    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447    0.4986   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150   -1.1983   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  6  0  0  0
  4  6  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
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61845

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
22
25
8
11
5
26
6
1
14
27
24
7
9
21
20
2
12
4
23
16
18
10
17
13
19
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
14 0.06
2 -0.57
3 0.23
4 0.06
6 0.45
7 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000F19500000019

>  <PUBCHEM_MMFF94_ENERGY>
12.0455

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342727529612470866
16714656 1 17458061526028353581
23552449 11 18129382755697941443
24536 1 18042112331789665901
29004967 10 18273216382871340962
5943 1 14565024288951279397

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.04
3.04
1.24
1.02
1.24
0.24
0.01
-0.87
0.25
0.12
0.21
-0.3
0.07
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
241.691

>  <PUBCHEM_SHAPE_VOLUME>
96.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
