89559
 OpenBabel05082101313D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -1.8682   -0.7029    0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474   -0.0731    0.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696   -1.2503   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   -0.7239   -0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -0.1901    0.3479 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3983   -0.2566    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539    0.2386   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    1.0076   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499    0.6728    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    1.1856   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471    0.0924    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315   -1.5986   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218   -2.1342    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   -1.5340   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    0.0847   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693    0.0816    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298    0.5680    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -1.0799    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552   -0.5570   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    1.0821   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869    1.6779   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    1.4905    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    1.0219    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379   -0.1586    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546    1.9732   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
89559

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
12
36
32
40
24
41
15
4
20
6
39
14
27
28
5
18
3
34
30
21
2
33
29
23
31
9
26
35
37
17
22
10
13
7
8
16
25
19
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
10 -0.14
11 0.71
2 -0.57
21 0.15
25 0.15
5 0.42
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 9 hydrophobe
4 3 4 6 7 hydrophobe
5 1 5 8 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00015DD70000000C

>  <PUBCHEM_MMFF94_ENERGY>
4.7049

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18261399944308306549
11062470 55 17967255295063347407
11132069 177 18411704308895857214
11401426 45 18114178636369260791
12251169 10 17676204693472657350
12932764 1 14620223088295873978
14325111 11 18336828589446910142
14993402 34 14045737097931464777
15219456 202 18339644417076812750
15775835 57 17989484130479981822
17846911 113 18410573985315117896
18186145 218 17131832062786681876
20671657 53 8646495145956370786
21119208 17 13326855543641118088
21293036 1 17203325619964848746
22926399 37 17203609298038347040
23048698 100 16008754619430288724
23402539 116 17967807267507810183
57812782 119 17748828505475183004

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
7.5
1.13
0.89
4.85
0.01
0.03
-1.92
-1.69
-0.05
0.16
0.19
0
0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
423.077

>  <PUBCHEM_SHAPE_VOLUME>
130

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
