74096
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.4523    0.3280   -0.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297    0.5320    0.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    0.2157   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254    0.8474    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669    0.9711   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792    0.0746   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   -0.1402    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624   -1.2059    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884   -1.6226   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    0.1890   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -0.8298   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703    0.9065    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    1.8763   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234    1.0195    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082    1.9974   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    0.5986   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668   -2.1211    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -1.8569   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085   -1.9816    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956   -1.7068    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994   -1.7730    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  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  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74096

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
42
65
55
37
43
31
45
48
76
14
74
56
54
33
26
13
59
16
22
12
8
44
41
73
57
67
25
32
3
75
49
63
53
38
36
72
28
52
27
9
15
24
20
2
46
35
11
64
61
40
58
62
5
34
60
70
39
29
50
18
66
7
19
4
69
21
68
47
6
17
71
10
23
30

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
16 0.15
2 -0.57
20 0.15
21 0.15
4 0.14
5 0.28
6 -0.29
7 0.66
8 -0.3
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
000121700000002A

>  <PUBCHEM_MMFF94_ENERGY>
16.0698

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 10879991389083388922
12897270 3 14201391703063241204
12932764 1 17748816419479630836
14325111 11 18411417340898561484
14390081 3 10447932775720382630
177051 138 18412825810977825734
18342897 69 18409443648854667256
20211469 26 18271800267951010175
20281407 28 18335419067111396252
20645464 45 17988651770139280173
20653085 51 8790345364065870725
21293036 1 13479141193901134900
22485316 2 18334852822944328720
23402539 116 17988637477053024197
3248919 1 17632300081183160589
528716 315 13912323473428975367

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
6.6
1.32
0.75
1.81
0.48
-0.01
2.02
-0.97
-0.14
-0.04
-0.17
-0.04
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
316.124

>  <PUBCHEM_SHAPE_VOLUME>
110.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
