140511
 OpenBabel05082101313D

 22 21  0  0  1  0  0  0  0  0999 V2000
   -1.9899   -1.3205   -0.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.0869    0.2698 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7527    1.0721   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454    1.3745   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -1.3618    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885   -0.3712    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425    1.8462    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133   -1.1523    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    0.2493    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    1.9744   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986    0.8294   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980    2.2474   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971    0.6502   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -2.1428    0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -1.7495   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -0.7189   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -1.1436    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853    0.5297    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211    1.1450    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175    2.0542    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278    2.7831    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -0.9161    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
140511

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
27
19
4
26
16
18
15
22
24
7
21
23
6
17
11
25
13
14
5
3
8
9
10
2
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
22 0.06
5 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
000224DF0000001B

>  <PUBCHEM_MMFF94_ENERGY>
17.5469

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

>  <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18050576440682184403
21040471 1 18049724014465285356
23552423 10 18114184077966730766
29004967 10 17972036104801956938
5084963 1 17406243565803788364

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
2.6
2.01
0.84
1.44
0.18
-0.03
-0.01
-0.17
-1.14
0
-0.18
-0.2
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
285.967

>  <PUBCHEM_SHAPE_VOLUME>
102.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
