109418
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
    0.7322    1.0034   -1.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -0.9761    0.5830 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1718    0.5018    0.6393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4961   -0.0409   -0.3203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4782   -1.1959   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    1.4046    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    0.7836    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559    1.0171   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -1.9330    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186   -0.5645   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -1.2497    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777    0.5859    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448    0.6261   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -2.1328   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571   -1.3652   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    2.3717    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582    1.6393    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915    0.1471    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    1.5821    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943    0.4064   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132    2.0462   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -2.9723    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877   -1.8168   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367   -1.7699    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018   -1.1295   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -1.2233    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357    0.2623   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187    1.3395   -2.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  1  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  6  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  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
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109418

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
6
39
45
55
41
60
20
40
54
63
28
2
50
32
27
34
56
37
47
17
51
43
49
33
59
44
16
62
35
14
31
21
7
58
19
26
11
30
18
46
15
4
42
64
23
24
25
53
22
13
29
38
10
52
61
12
3
57
5
1
48
8
9
36

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
28 0.4
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001AB6A0000002D

>  <PUBCHEM_MMFF94_ENERGY>
26.7218

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12722532556472139928
13024252 1 13052418832701562668
137420 1 15828562534690778792
14128692 85 18340768135150948210
14817 1 10514710454929539428
16945 1 18410006675837873032
18185500 45 18270961245720419379
20653085 51 17026856365949785820
20653091 64 18335137557574695363
21040471 1 18049429645785768667
23211744 25 17693659629046387661
23552423 10 18410573942391981179
241688 4 18046338630905820954
29004967 10 17604438375120725346
4369600 1 17987520483958566833
5084963 1 18334288756267885395

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
2.85
1.75
1.2
1.59
0.34
-0.28
0.76
-0.39
-0.71
0.23
-0.2
-0.43
-0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
386.362

>  <PUBCHEM_SHAPE_VOLUME>
120.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
