62000
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -1.0776   -0.8820   -0.6939 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321   -1.1860   -0.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543    1.5485    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470    0.9276   -0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    1.0478    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -0.4546    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -1.0014    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    2.6375    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    1.3684    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730    1.3093   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930    1.1863   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    1.3532   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    1.4851    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210   -0.8725    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363   -0.4004    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919   -0.7043    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097   -2.0447    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  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>
62000

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
14 0.06
2 -0.57
4 0.23
5 0.06
6 0.45
7 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
0000F23000000017

>  <PUBCHEM_MMFF94_ENERGY>
23.1299

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.235

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17908986504587641732
18185500 45 17769930504450151487
20711978 78 18200591518053162879
21040471 1 17691113843084927668
21922407 69 15266194003687304526
23552333 60 17269730787891108807
24536 1 18263062401446999396
29004967 10 18190176986880443817
5943 1 11593533422788045733

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.04
2.32
1.68
0.99
0.26
0.24
0
-0.8
-0.34
-0.29
0.08
0.37
-0.06
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
242.827

>  <PUBCHEM_SHAPE_VOLUME>
95.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
