169321
 OpenBabel05082101313D

 32 31  0  0  0  0  0  0  0  0999 V2000
    2.6388   -0.4316    0.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145    0.4055   -1.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629    0.1481    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -0.0649   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    0.2646    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -0.2378   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -1.4494    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -0.9928   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819    1.5038   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052   -1.6052    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    0.5615   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    1.8982    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    1.0478    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -0.6842    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039   -0.9502   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022    0.7903   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448    0.3365    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    0.6911   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -0.3449   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661   -2.3625   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032   -1.3351    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098   -1.9001    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202   -1.0497   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1912   -0.9962    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334    1.4593   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0699    1.6021   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323    2.4107    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -1.8216   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -2.4477    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241    2.1070    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    1.9191    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.6698   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
169321

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
11 0.66
12 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 5 8 9 hydrophobe
5 3 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0002956900000018

>  <PUBCHEM_MMFF94_ENERGY>
16.6855

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.229

>  <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18410011043930467208
11615757 297 17989211460143997641
12932764 1 18411416202631949527
13705890 14 10087633797555950022
14123255 52 18341046440790129584
14123260 362 17131284445998617209
14252887 29 13479134566824671592
14325111 11 18410011018371757443
14350558 41 10953459621979437944
15775835 57 18341611546737726220
170605 34 18272371987963899054
17834072 14 15502366846824068327
17834072 33 18341606028242678415
18186145 218 18060144232016461921
190213 19 17418374688151875113
19050596 39 18409164385833710323
20279233 1 15502374530494089339
20528008 55 18113898273478122699
20671657 1 18412544297589366306
22485316 2 12179843926739088329
22959321 105 18409726266720030991
22959321 60 18333453161880139601
449060 62 18114186332481215230
4990 188 18130519573606920774
581208 293 17821728342505170786
6333272 397 18266177412346055913
9882013 296 17749108919674118871

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.08
1.67
0.93
4.04
0.22
0.09
2.18
-0.22
-0.59
-0.23
-0.29
0.06
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.574

>  <PUBCHEM_SHAPE_VOLUME>
149.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
