68968644
 OpenBabel05082101323D

 36 36  0  0  0  0  0  0  0  0999 V2000
   -0.0231   -0.9403   -0.7969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537    1.4567    0.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778   -1.5330    1.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739    0.0706    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988   -0.5315   -1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -1.5661   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -0.9740    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -1.0367    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    1.1474    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808   -1.9901    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739    0.3204   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -1.4664    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    1.1036   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    1.5591   -1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135    2.2354   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821    2.1450    0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722    0.5028    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -0.9921   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333    0.2830   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -2.4573   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176   -1.9059   -2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579   -1.4402    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798   -0.7279    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -0.6195    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481   -1.8387    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227   -1.4982    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    1.9512   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025    1.5901    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181    0.7308   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099   -2.3080   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -2.8971    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478    0.0801   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    0.9680   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    1.4316   -2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163    2.7445   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    2.5025    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68968644

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.06
11 0.18
12 0.66
13 -0.04
14 -0.15
15 -0.15
16 -0.01
2 -0.28
3 -0.57
34 0.15
35 0.15
36 0.15
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 4 8 9 hydrophobe
5 2 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
041C60C400000035

>  <PUBCHEM_MMFF94_ENERGY>
33.4816

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18412541033065645880
12011746 2 18271245027263529084
12382932 28 18342181033520582801
13027679 85 18270400636888515433
13544592 271 18341328980660000399
14251711 518 18052529169518039326
14614273 12 18117834409051526349
14817 1 14287244139540293072
15775835 57 18042409028061875592
15881359 60 18129924780480961126
16945 1 18341903991039662637
20201158 50 18341613749739262756
20511035 2 17761779863444914637
20525323 117 18272086063400985399
20905425 154 17474119068491779350
21501502 16 18127141779355031014
21947302 44 17986672558920323494
22802520 49 17914351090439109862
23402539 116 18342161267912606598
23419403 2 17907824595680550229
23557571 272 18343025527144168566
23559900 14 18410288087213026414
2748010 2 18195541298228304423
3286 77 16988552468887685938
353137 74 18337668599145354481
430814 3 16331333420753026169
57483677 51 17975138952327341813
81228 2 18265353762193924643

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
4.78
2.54
1.25
1.95
0.57
0
-0.56
0.33
-0.5
0.21
0.36
-0.14
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
623.228

>  <PUBCHEM_SHAPE_VOLUME>
184.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
