7802
 OpenBabel05082101303D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -1.4262    0.9100   -1.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853    0.3581    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    1.2602    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -0.1277   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    0.5454   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493   -0.6518    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -0.9957   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139   -1.2986   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404   -0.4962    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584    0.9299    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    1.6316    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    2.1358    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    0.7311   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -0.7105   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   -1.4021    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -0.3162    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414   -1.8826    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713   -0.4400    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587   -1.3303   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941   -2.1515    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345   -0.5871   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -1.6571   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 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
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7802

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
3 0.06
5 0.45
6 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00001E7A00000006

>  <PUBCHEM_MMFF94_ENERGY>
0.023

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17095245851541915914
12932764 1 17749958756611287792
14390081 3 7925640989836895779
20201158 50 18413390921194555214
20711978 78 17986098841288705601
20711985 344 18113607959379562985
23552423 10 18187086152336407250
29004967 10 18060416949655212928

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
4.23
1.35
0.97
1.37
0.03
0.08
2.47
0.36
-0.21
-0.04
-0.14
-0.15
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
282.822

>  <PUBCHEM_SHAPE_VOLUME>
103.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
