5363229
 OpenBabel05082101313D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.2018   -0.5025   -0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    0.8100    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -0.6672    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399    1.1857   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469   -1.5701   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272    0.9118   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825    0.0364   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229   -0.1930   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358   -0.0110    1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    1.0316   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    1.4224    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -0.8765    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082   -0.9081    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    2.2593   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    0.6790   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457   -2.6099   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571   -1.3073   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -1.5325   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    1.4741    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574   -0.4958   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    1.0431    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884   -0.5928    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -0.3875    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  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>
5363229

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
19 0.15
20 0.15
4 0.14
6 -0.29
7 -0.14
8 0.49
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0051D61D00000017

>  <PUBCHEM_MMFF94_ENERGY>
6.7915

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.251

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 15502382205410710622
12932741 1 17167864200868241397
12932764 1 18131360725508404001
14390081 3 10159696897705099639
177051 138 17703787033234499791
18342897 137 17967814968131107179
20201158 50 17822004307149500330
20279233 1 17385438851575028473
20711983 138 17895194342197457433
20711985 344 17606673617904290156
21028194 46 11887952159560458268
230 275 11959730443490921050
23552423 10 18113620053817519164
29004967 10 18113336440021110408
3248919 1 17821728368391077605

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.98
1.3
1.09
1.42
0.09
0.26
1.46
0.31
-1.09
-0.18
0.44
0.08
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
327.751

>  <PUBCHEM_SHAPE_VOLUME>
114.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
