519786
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -0.0825    0.8332    0.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698   -1.4093    0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    0.0100   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    0.8665    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483    0.5847    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -1.4747   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316    0.2971   -1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343    0.2557    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143   -0.2349    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    1.1913   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898   -0.9195   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    0.2515   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225    1.9239    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859    0.7064    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -0.4142    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    1.2931    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792   -2.0904   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -1.8171    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -1.7083    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -0.3947   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454    0.1576   -2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    1.3338   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386    0.7989    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963    1.5315   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029    0.6935   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563    2.0810   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196   -0.5681   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -1.5890    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250   -1.5107   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
519786

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.28
8 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 6 7 hydrophobe
3 8 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0007EE6A00000036

>  <PUBCHEM_MMFF94_ENERGY>
24.1187

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18335980874656166985
12932764 1 18273216408646452143
15310529 11 18201718470232397677
15775835 57 18413394236919564975
16945 1 16153712007147409737
20201158 50 17988928859696113550
20645477 70 17489586762290982831
20653085 51 17386867039875606765
20671657 53 18197796418378737766
20711985 344 17342690793286647216
22802520 49 18269270175494224389
230 275 16009036132750650636
23552423 10 18041560243618820539
23557571 272 18260540156317489285
29004967 10 16630532820997536272
3248919 1 16008742502974151457
5084963 1 18260836972816836131
57812782 119 18411694374689242663

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.73
1.33
1.3
1.9
0.31
-0.24
0.59
-0.65
-0.05
0.01
-0.45
-0.33
0.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
399.858

>  <PUBCHEM_SHAPE_VOLUME>
135.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
