5463855
 OpenBabel05082101313D

 24 23  0  0  1  0  0  0  0  0999 V2000
    1.6912   -0.2623    0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -1.8092   -1.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771   -0.9771    0.7904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1279    0.0054    1.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -0.5307    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -1.0903   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644    0.7530   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816    0.7533   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    1.9590    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072    1.1989   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -1.9637    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713    0.1188    2.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -0.3778    2.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542    1.0067    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256   -1.3111   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    0.3512   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    1.0367   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    1.5596    0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    2.7324   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    2.3862    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    1.6778    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306    1.8583   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9613    1.7548   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    0.3579   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  1  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5463855

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
31
61
40
54
27
60
22
51
44
10
58
56
55
62
19
28
16
14
52
13
49
41
25
2
38
53
36
35
29
33
47
1
6
34
4
30
48
32
15
5
50
21
42
46
39
18
24
26
23
45
8
9
17
20
43
59
37
7
11
57
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.14
15 0.15
18 0.15
2 -0.57
3 0.2
5 -0.29
6 0.66
7 0.28
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
1 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00535F2F0000003D

>  <PUBCHEM_MMFF94_ENERGY>
19.7333

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18408040727541340348
12897270 3 18273216391471916133
13839132 238 17821738246657356031
14390081 3 17968094175565409109
15775835 57 17967527982410824701
170605 34 18187642479714138589
20653085 51 18336838588188868860
21028194 46 18335429009802489444
21040471 1 16371309726471891643
21947302 44 18335984181485761181
230 275 17241048691361547421
23211744 25 17488730324079042543
23211744 41 18188501262392932643
305870 269 17676757717303029288
5084963 1 17976850844956108994

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.01
1.79
1.28
1.3
0.31
-0.44
3.12
0.91
-0.51
0.34
-0.05
-0.32
0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
361.29

>  <PUBCHEM_SHAPE_VOLUME>
122.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
