35785
 OpenBabel05082101303D

 36 36  0  0  1  0  0  0  0  0999 V2000
   -1.3113    0.3539    1.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027    0.2692   -0.7870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3633    0.0926   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825   -0.7438   -0.7673 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6126    1.2533    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -1.0881   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097   -1.8343    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -1.9833    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    0.1367    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    1.4562    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    2.5879   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -2.8062    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766    0.7276   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307    1.5782    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.6801   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914   -0.4538   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500    1.0453   -1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -1.2298   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    0.8635    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1017   -1.0009    0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441   -1.6175   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -2.8100    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    1.6563    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.3103    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956    0.5975    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698    2.9754   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    3.3392    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289    2.5213   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -3.2601   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -2.3081    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767   -3.6197    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287    1.3379   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817   -0.0963   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926    1.9805   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560    2.4191    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0013    0.9901    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  6  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
35785

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
12 0.14
13 0.06
22 0.15
4 0.2
6 0.14
7 -0.28
8 -0.29
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 5 10 11 hydrophobe
6 2 3 4 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
00008BC900000013

>  <PUBCHEM_MMFF94_ENERGY>
19.969

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 16589159409625382355
12423570 1 9259603084242638878
13024252 1 13337778096372546126
13380535 76 18340193210844315638
13571099 52 18272079534940139888
14817 1 17977962502413957470
15076042 46 17688299510177523176
15775835 57 18340773654320995933
16945 1 18049725418803806622
18186145 218 18343024350676271677
20388701 513 17904486551313990355
20511035 2 18271529800880429718
21524375 3 18271515502707733653
21947302 44 18342738520196651333
22892500 29 18120362173562801829
2748010 2 18269285706264616038
305870 269 18336816511988486569
5084963 1 17698178574892548140
53812653 166 18409169874654130446
63268167 104 18271248214039377212
6333272 397 18337670927307922161
81228 2 17972889338910791363

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.14
2.83
1.12
2.1
0.78
-0.12
-2.59
0.67
-0.16
0.69
-0.11
-0.05
0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
558.594

>  <PUBCHEM_SHAPE_VOLUME>
167.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
