9793841
 OpenBabel05082101313D

 25 24  0  0  1  0  0  0  0  0999 V2000
    0.0379    1.5349    1.1111 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070   -0.7541    0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.1660   -0.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2945   -0.6503    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.6657    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006    0.1556   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    0.8360   -1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073    0.1196   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -0.7419    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   -1.4125   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -1.2067    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598   -1.1638    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289   -1.4884   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310    0.6440   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    0.9338    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489    1.4576   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644    0.0761   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007    1.4887   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    0.9319    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463    0.5354   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    2.3218    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -1.2202    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8728   -1.5259   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7288   -0.1553    0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104   -1.1125    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 25  1  0  0  0  0
  3  1  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9793841

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
2 -0.68
21 0.18
25 0.4
3 0.23
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 2 donor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0095713100000006

>  <PUBCHEM_MMFF94_ENERGY>
19.0293

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16702306758368341421
10857977 72 17917703591528112992
11062470 55 18260831500944078983
14128692 85 18187370977377065807
18186145 218 13984665849463060542
18342897 14 18202008724633847569
187816 3 14851607669925561538
21293036 1 13262401063518425810
23402539 116 17131825448774526837
29004967 10 18059857263708040306
5084963 1 18186802521787130867

>  <PUBCHEM_SHAPE_MULTIPOLES>
183.2
5.24
1.23
1.04
0.73
0.57
0.45
-2.09
-1.06
-0.09
-0.31
-0.04
0.24
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
319.846

>  <PUBCHEM_SHAPE_VOLUME>
123.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
