13237362
 OpenBabel05082101323D

 27 26  0  0  1  0  0  0  0  0999 V2000
    0.4820   -1.8783    0.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -0.6022   -0.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    0.5141   -1.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    0.4723   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    0.3770    0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -0.5789    0.7216 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7951   -0.8816   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596    1.4770    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198   -0.1383   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227    0.3997   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065    0.8391    0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    0.8732   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    1.3779    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    0.0459    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -0.6116    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087   -0.7450   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772   -1.4320    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378   -1.4982   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126    1.1535    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766    1.5943   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    2.4628    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -2.2286    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308    1.2523   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170   -0.0488   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291    1.5594    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688   -0.0200    1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    1.3042    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  1  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
  8 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13237362

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
10 0.28
2 -0.43
22 0.4
3 -0.57
6 0.34
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 3 acceptor
3 4 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00C9FC720000002B

>  <PUBCHEM_MMFF94_ENERGY>
28.437

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17749391459860715157
10857977 72 16370729223055469293
11062470 55 13614234876043742578
12932764 1 17968088699028393471
13549 16 16056609728614729120
13705890 14 10663809776427180105
14325111 11 18410854390686592843
15310529 11 17632012047938887036
15775835 57 18131074831110592289
16945 1 18335694984157839251
177051 138 12829204472980415144
18186145 218 18412547600191947892
18511873 20 17988646242205315614
19422 9 18060136539814547823
201361 129 18269282261616240889
20645476 183 16845008021793754956
20653085 51 17703515500943503577
20711983 171 17489592242548270529
20828058 19 8935010256300235265
21293036 1 14692571056472252352
23235685 24 18336537317834569428
3248919 1 18200860851109971775
57812782 119 11527940136893372353

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
5.5
1.33
1.07
1.68
0.14
-0.06
-2.02
0.01
-0.71
0.22
0.26
-0.05
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
389.259

>  <PUBCHEM_SHAPE_VOLUME>
131.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
