98346
 OpenBabel05082101313D

 24 23  0  0  1  0  0  0  0  0999 V2000
   -1.2843   -1.3274    0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    0.4791    0.2427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5704    1.3008   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -0.5280   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    0.4774   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    1.3900    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -1.3578   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015   -0.4341    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   -0.0447    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231    1.9393   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192    1.9797    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    0.0054   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332   -1.2219   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566   -0.1196   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527    1.1540   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    2.1571    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    0.8372    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475    1.9030   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -1.8346    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -2.1482   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505   -0.7551   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424   -1.0216   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424    0.1512    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726   -1.8881    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  1  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
98346

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
24 0.4
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0001802A0000002D

>  <PUBCHEM_MMFF94_ENERGY>
12.1223

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.406

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 18335128782940561893
16714656 1 17822301119575575253
20201158 50 18340202986232371702
20711978 78 18060143149605556231
21040471 1 17750500781273182933
21922407 69 16558754567422033799
23552333 60 16915635168304518597
23552423 10 17968101918874388078
23552449 11 18131071536601358287
24536 1 18261386784454944549
29004967 10 18342176704024775920

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
3.23
1.59
0.92
0.1
0.1
0.03
-0.9
-0.07
-0.6
-0.22
0.08
0
0.64

>  <PUBCHEM_SHAPE_SELFOVERLAP>
280.635

>  <PUBCHEM_SHAPE_VOLUME>
104

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
