86209
 OpenBabel05082101313D

 32 32  0  0  1  0  0  0  0  0999 V2000
   -2.3977    2.7913   -0.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270   -0.3831    0.6142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6982   -0.7450    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    0.7382    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -0.1964    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    0.1357    0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590    0.4070   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218   -1.6453    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -1.9437   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -1.4022   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    2.2068    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    0.6022   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509   -2.2758   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    1.7105   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893    0.2353    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    0.4746    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    1.0521    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505   -0.1839   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    0.6468   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -2.2806    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -1.3603    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877   -2.2439    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417   -2.6399   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -1.7158   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560    2.5059   -0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    2.8732    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    2.4007    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539   -0.3511   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    1.3821   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    0.7028   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -3.2141   -1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    1.6265   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  1  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86209

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
13 -0.15
14 0.45
17 0.15
2 0.14
23 0.15
24 0.15
3 -0.14
31 0.15
32 0.06
4 0.14
5 -0.14
6 -0.15
7 0.06
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 8 hydrophobe
3 4 11 12 hydrophobe
6 3 5 6 9 10 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000150C10000002F

>  <PUBCHEM_MMFF94_ENERGY>
40.1644

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410011005170208017
12403259 226 18341330106030940322
13294875 104 17392462304436376803
13464514 151 18051978017576211516
13764800 53 18186805755691984385
13839132 238 18189052010454808359
14648413 74 18194964045764722803
15219456 202 18410580543661743531
15279308 100 18413387644550830516
15279308 16 18335140873289291739
15375462 478 17823415087831329783
15375462 6 18336265725256002891
15490181 7 18270389611638784298
15775835 57 18130785672405422223
16945 1 18339071709189998202
17844478 74 18336275642488262579
18186145 218 17917999420754979648
18380122 1 18337965574812374675
19049666 15 18263369092224411675
19973954 147 18337110073008306497
20304884 271 18265891367825160341
21028194 46 18339365274509969338
21486144 27 17344917544808688944
21501502 16 18265044748034578999
21524375 3 18263349335253179839
21947302 44 18122332493861786799
22802520 49 18267027141813915045
23114952 82 18127422154524624238
23402539 116 18189046654989838435
23493267 7 18187366502247932074
23557571 272 18187374267670388359
25 1 18195808457662344324
2748010 2 18270687463225450910
3071541 158 18122633760301343022
6049 1 18337689515609920119
81228 2 17335605888186585354

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.43
2.7
0.94
1.56
0.79
0.02
1.95
0.1
-0.83
-0.49
-0.23
-0.04
1.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
571.767

>  <PUBCHEM_SHAPE_VOLUME>
166.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
