6435833
 OpenBabel05082101313D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -1.4854    0.6142    0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    2.1962   -0.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734   -0.1304    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -0.1672    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    0.8112   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315   -0.7041    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    1.3125   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983    0.0573   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841   -1.4986    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778   -0.4853   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -2.0058   -1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -0.2010    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    0.3947   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -0.6482    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    1.2687   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -1.7749    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    1.1339   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273   -2.1179    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7159   -1.5722   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552   -0.0343    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435   -0.2436   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -3.0111   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1532   -1.4324   -1.7361 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  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  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
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435833

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
35
13
7
41
6
29
27
2
33
45
40
37
42
22
23
14
12
30
43
17
34
20
3
49
25
31
38
18
21
9
50
53
47
28
8
36
32
52
16
4
11
51
19
10
44
24
48
15
39
26
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.14
11 -0.3
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
22 0.15
23 0.15
3 0.42
4 -0.15
5 -0.14
6 -0.15
7 0.71
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006233F900000023

>  <PUBCHEM_MMFF94_ENERGY>
27.0797

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18343300388044920602
12138202 97 18191012409585633757
12932764 1 18336546028123003248
14123260 362 10303524065733463674
14128692 85 18338519758399648745
14325111 11 18187931617234089816
15669948 3 18262230019694667448
17834074 16 18060147492398319526
20211469 26 17917706937460792607
20711985 344 18262219072123859737
20724930 33 18200591522411764991
20871998 184 18338242561563740797
20871999 31 18188196668092402087
21061003 4 17489870453212361864
23402539 116 18040151804226676486
449060 23 18271529792042925910
58143232 49 17915172640405156343
75552 356 18272654575374205507

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.54
1.85
0.88
7.61
0.18
-0.03
-2.78
-0.35
-1.89
-0.58
-0.44
-0.04
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
407.493

>  <PUBCHEM_SHAPE_VOLUME>
131.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
