61524
 OpenBabel05082101303D

 34 33  0  0  0  0  0  0  0  0999 V2000
    3.2535   -0.0729    0.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743   -0.1872   -1.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542    0.1934   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -1.1626   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742    1.1591   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -1.8323    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    2.5266    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440   -2.0706    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903    2.4526    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -2.9444    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    1.6414    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    0.9781    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    0.1817   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766   -0.8628    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753   -0.0870   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    0.6107   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175   -1.0266   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599   -1.8080   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    0.7748    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    1.2908   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525   -1.2658    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522   -2.8015   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936    2.9701   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163    3.1946    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208   -2.5848    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -1.1327    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520    2.0404    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    3.4685    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081   -2.4358   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -3.8818    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -3.1933    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434   -1.8482   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -0.9926    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -0.3505   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61524

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
11 -0.2
12 -0.1
13 0.83
14 0.28
2 -0.57
9 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0000F0540000003A

>  <PUBCHEM_MMFF94_ENERGY>
18.625

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
14115302 16 18259704501462415868
17977361 122 18263350400605847874
19766037 51 18051435124882504028
20645476 183 18117294574380425381
20711983 138 18190741028030001123
23526113 38 17906421649387917973
23559900 14 18270670975584226808
576247 118 17908736107920360591
598444 67 18263080080112755383
81228 2 18272379637190247361
8809292 202 18413386527601007072

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.54
3.28
1.16
6.74
0.37
0.17
1.69
0.54
-2.57
-1.2
-0.13
0.2
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
516.495

>  <PUBCHEM_SHAPE_VOLUME>
171.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
