110747
 OpenBabel05082101313D

 31 30  0  0  1  0  0  0  0  0999 V2000
   -0.3378    2.4325    0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -1.0359    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227   -0.5185    1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638   -0.6285   -0.3632 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0453   -0.9887    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -0.4805    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    0.8977   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602   -1.2417   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    1.0457    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749   -1.0450   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485    1.5629   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277   -0.6863    1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -2.1319    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -0.9996    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700    0.5321    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -1.0453   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675   -2.0871    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623   -0.7220   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -0.8417    1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    1.3415    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    1.1620   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3142   -2.3336   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968   -0.9834   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0344   -0.8796    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    1.4756    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    1.4873   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    1.3604    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144   -0.7211   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619   -2.1398   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230   -0.7134   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    1.2941   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  6  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
110747

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
52
13
12
51
25
45
17
49
2
35
38
46
31
3
20
33
54
47
43
9
50
14
36
40
22
53
21
19
39
41
6
44
15
18
28
30
48
24
29
16
11
27
7
26
5
34
32
10
37
4
8
23

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.45
31 0.06
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 8 hydrophobe
3 2 4 7 hydrophobe
3 3 5 6 hydrophobe
3 6 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0001B09B00000034

>  <PUBCHEM_MMFF94_ENERGY>
22.2183

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.979

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18261681376414543662
12897270 3 18410851032138413390
12932764 1 18410579444366523706
14251717 144 18195801001926101255
15775835 57 17533219665531523732
16945 1 18195519290409593577
19973954 147 18410294670981263708
20201158 50 18262233442820603400
20828058 34 17968945180052979750
21524375 3 17468197738936199313
22802520 49 18198908015501204262
228727 97 18040715831557655667
23402539 116 18336812152617910166
23557571 272 18200295685132787266
2748010 2 18336540615973787920
5084963 1 18060138717595250730
59915604 170 18114175393036046963
8030462 33 17967535636369483378

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.97
1.93
1.01
1.36
1.17
0.1
-1.84
-1.61
-0.35
0
0.06
-0.22
0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
402.095

>  <PUBCHEM_SHAPE_VOLUME>
140.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
