12385
 OpenBabel05082101303D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.7682   -1.9601    0.7450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7807   -1.4736   -0.5496 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479    1.2907    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970    2.0208    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    0.8205   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281    1.1845   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201    0.1100   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945   -0.0861    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466   -1.0467    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -0.8600   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8840    0.4504    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    1.9739    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737    2.3207    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882    2.9444   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070    1.6765   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283    0.1178   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207    1.8250   -0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    0.9501   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050    0.8180   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -0.2163   -1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140   -0.7285    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195    0.1800    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  3  0  0  0  0
  2 10  3  0  0  0  0
  3  4  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  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12385

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
10 0.36
2 -0.56
7 0.2
8 0.2
9 0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0000306100000020

>  <PUBCHEM_MMFF94_ENERGY>
3.2097

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 8646771092597755081
10857977 72 17274827921659851396
15757776 16 18340208608460314452
17834072 14 18267841965565770345
20201158 50 18188213203225984922
20645477 70 18057326291632142639
20653085 51 9367338267196969620
20724930 33 18118962486718109258
23500284 5 18339649953500517593
23552423 10 18335151924193048293
94968 8 18268717280032719911

>  <PUBCHEM_SHAPE_MULTIPOLES>
195.83
5.76
2.09
0.93
2.06
0
-0.05
4.24
-0.71
-0.08
0.36
-0.28
0
-0.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
357.082

>  <PUBCHEM_SHAPE_VOLUME>
120

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
