11509
 OpenBabel05082101303D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.0821    1.7550   -0.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065    0.4695    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440    0.3743    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    0.6459   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899   -0.6408   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -0.8254   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -1.7784    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257    1.3688    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -0.3502    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    1.2863   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516    0.2962    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521   -0.9190   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506   -0.4277   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -0.9127   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -0.7125   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -1.7632   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203   -2.6122    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932   -2.1780    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823   -1.4792    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  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
M  END
>  <PUBCHEM_COMPOUND_CID>
11509

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
4 0.45
5 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00002CF500000033

>  <PUBCHEM_MMFF94_ENERGY>
7.3188

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18335707117646068321
20711978 78 16773529818838678270
21040471 1 18120927313522074272
24536 1 18338222830357421500
29004967 10 18051414259963132370
5943 1 12690794685105933153

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.34
1.67
0.9
0.8
0.12
0.07
-0.73
-0.2
-0.64
-0.09
0.07
-0.06
0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
245.965

>  <PUBCHEM_SHAPE_VOLUME>
90.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
