519539
 OpenBabel05082101313D

 20 20  0  0  1  0  0  0  0  0999 V2000
    1.5302   -1.3554   -0.0764 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    1.0530   -0.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164   -0.6972   -0.4802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1457    0.4436   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -1.6775    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -0.2001   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879    1.3578    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -0.0620    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    1.1377    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -1.2385   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424    0.0165   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148    1.0493   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -1.2780    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118   -1.9249    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020   -2.6246    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    1.9906    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    0.8038    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438    2.0463    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834   -0.2344    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    2.1116    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  6  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
519539

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
11
12
4
10
17
14
3
18
15
8
2
5
6
9
16
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
19 0.15
2 -0.57
20 0.15
3 0.18
6 0.2
8 -0.11
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 5 hydrophobe
1 7 hydrophobe
5 1 2 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0007ED730000000B

>  <PUBCHEM_MMFF94_ENERGY>
11.2621

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17240195526273019260
14325111 11 18339359669699064717
14390081 3 18130781278501066344
16945 1 18336263436175226980
19973954 147 18339081591709071820
20653085 51 17417260822849040369
207724 885 18261958427427233200
21040471 1 18410294683491515388
23235685 24 18411695461416260089
23552423 10 18260548956705245014
24536 1 18337378439533787759
2748010 2 18338796831303789588
29004967 10 18410574015580336082
3248919 1 18408877460474740732
369184 2 17604137207623912763
5084963 1 17750224979747608766
63268167 104 18196647398056395777

>  <PUBCHEM_SHAPE_MULTIPOLES>
184.08
3.63
1.7
0.78
0.34
0.25
-0.01
-0.64
-0.25
-0.3
-0.27
-0.25
0.04
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
353.669

>  <PUBCHEM_SHAPE_VOLUME>
114.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
