11613
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -3.2065   -0.9794   -0.1842 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    0.8909    0.1159 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    0.7178   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    0.2181   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    0.3583    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851   -1.2937    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377    0.0880   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.8068   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    0.3012   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    0.6961    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    0.5066   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -0.7272    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618    0.8077    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -1.6143    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536   -1.7974   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187   -1.6392    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  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  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  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
M  END
>  <PUBCHEM_COMPOUND_CID>
11613

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
14
24
15
22
3
35
34
8
16
23
17
29
12
28
32
21
33
4
25
2
31
13
26
6
11
27
7
9
30
18
19
10
5
20

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.27
2 -0.55
5 0.25
7 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 6 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>
1

>  <PUBCHEM_CONFORMER_ID>
00002D5D0000000E

>  <PUBCHEM_MMFF94_ENERGY>
2.2019

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 11458695080767492159
10857977 72 15841551890151632425
12897270 3 17095518517709403539
12932764 1 18341902882653516864
14325111 11 18410293609776123489
14390081 3 8502367828196369855
177051 138 18201720643422760374
21293036 1 15936414467614347439
23552423 10 18260270719869988435
29004967 10 16200156490648404704
5460574 1 9079117752100141872

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.93
5.24
1.2
0.7
1.54
0.31
0
2.12
-0.36
-0.23
-0.01
-0.01
-0.02
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
246.876

>  <PUBCHEM_SHAPE_VOLUME>
95.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
