62220
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.5134   -1.9909   -0.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    1.1492    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    1.5037    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010    0.8987   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308    0.4290   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362    0.5073   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -0.9077    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236   -0.5980    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   -0.9912    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    1.9746    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269    0.2714    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415    1.6504    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    2.4564   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262    0.0991   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    1.8045   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    0.2929   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717    0.7628   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7868    1.1715   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308   -0.8588    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762   -1.2710    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329   -1.9692   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744   -1.0624    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442   -0.2719   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  3  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62220

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
18 0.15
19 0.06
20 0.15
4 0.14
5 0.06
6 -0.29
7 0.45
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0000F30C00000023

>  <PUBCHEM_MMFF94_ENERGY>
4.8956

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17489871535459964264
12932764 1 18188224129823583852
14128692 85 18334298690448139268
14390081 3 9223227433980321636
14577589 140 17970353619914550365
20201158 50 18413106134745130007
20211469 16 18410576188701828050
20724930 33 18409444791215838598
21061003 4 16845575313890430032
23402539 116 18198893722309564053
23552423 10 18190468357620313277
3248919 1 17988648441360686924
75552 356 18341049623096735918

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.58
1.72
0.81
3.63
0.49
0.01
2.78
-0.33
-1.13
-0.06
0.03
-0.13
-0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
323.02

>  <PUBCHEM_SHAPE_VOLUME>
114.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
