3016499
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -0.7513    1.4309   -0.0229 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503   -0.1545    0.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -2.1214   -0.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125   -0.3997    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120   -0.7773    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336   -0.8395   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863   -1.0198    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    0.2747   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107    1.8253   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    1.7812   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816   -0.5649    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -1.8584    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216   -0.2960    2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542   -0.4408   -2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021   -1.9325   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -0.5785   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716   -0.0192    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -0.2058   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954    2.9173   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577    1.4858    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889    1.4783   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056    2.1548   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    2.0888   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339    2.2720    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  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
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3016499

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
40
42
43
13
36
35
20
25
12
18
6
26
38
30
3
34
17
22
41
44
16
37
27
21
45
29
28
33
32
14
7
11
24
10
19
23
4
39
8
1
15
9
5
31

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
2 -0.43
3 -0.57
4 0.29
7 0.66
8 0.28
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 9 hydrophobe
3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
002E07330000002A

>  <PUBCHEM_MMFF94_ENERGY>
38.6851

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.229

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 16751847758707878964
12423570 1 11846849623190684811
15775835 57 18201723989270849056
16945 1 17833551198097173827
18342897 96 18409453600120150204
20653085 51 18342460300741646029
21040471 1 18127678357918896505
21130352 189 17760929537182238502
23552423 10 18339913806084332087
241688 4 16970829187329667056
2748010 2 18409732889116788556
369184 2 15937234746280591288
5084963 1 17988921219044187394
66348 1 18335979890966770564
68250623 7 18268706113508049487

>  <PUBCHEM_SHAPE_MULTIPOLES>
197.91
3.45
2.13
0.99
1.26
0.34
0
1.63
-0.08
-0.17
-0.21
-0.49
-0.28
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
357.03

>  <PUBCHEM_SHAPE_VOLUME>
129.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
