5352874
 OpenBabel05082101313D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.2360    1.8550   -0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516   -0.6578   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714   -0.0789    1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593   -0.6432    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -0.0996    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478    0.5782   -0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161    0.6597    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -0.1606   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323   -1.4529   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -1.5617   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -0.7130    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111    0.5353    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   -1.0604    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -1.0888   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.3414    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990    1.4936   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    0.5383   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066    0.6483   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183    0.3354   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -1.9942   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952   -2.0606    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  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  7  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 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352874

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
14 0.15
15 0.15
19 0.15
2 0.14
20 0.15
21 0.15
3 0.2
4 -0.29
5 -0.29
7 0.49
8 -0.14
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
1 9 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>
3

>  <PUBCHEM_CONFORMER_ID>
0051ADAA00000026

>  <PUBCHEM_MMFF94_ENERGY>
12.9901

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18411694400474818598
12932764 1 18342746174165690762
14128692 85 18059292196388431165
14390081 3 15936406728051677046
15310529 11 18411700945978766270
17834069 15 9150912571506884342
20645464 45 10665220432538913328
20653085 51 18118133463171253712
20711983 138 16271932588198083095
20711985 344 18200294534366368657
20871999 31 18336252548908282031
21061003 4 16271926029978097202
21293036 1 17604146025307978379
23211744 25 18334568053458774641
23211744 41 11963932734135601899
23552423 10 18118958101113609339
29004967 10 15913035526103331178
3248919 1 17749113270829495610
528716 315 18410579517074739839
59915604 170 17968656158687042956
9939556 21 18192711142286919226

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.88
1.32
1.1
2.95
0.25
0.22
-0.75
-1.91
-0.71
-0.2
0.01
0
-0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
331.909

>  <PUBCHEM_SHAPE_VOLUME>
112.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
