15146
 OpenBabel05082101303D

 18 17  0  0  1  0  0  0  0  0999 V2000
    2.8632   -0.3070    0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    0.6971    0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -1.4786   -0.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    0.0035   -0.3545 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5637   -0.8578    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    1.4864   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830   -0.6232    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212    1.0797   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395   -0.2092   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -1.9184    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805   -0.6893    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942    1.7060    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779    1.8897   -0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    2.0561   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -1.2506   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250    2.1503    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317    0.5367    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231    0.8951   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  6  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15146

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
15 0.4
2 -0.43
3 -0.57
4 0.28
5 0.06
7 0.66
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 3 acceptor

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00003B2A0000000C

>  <PUBCHEM_MMFF94_ENERGY>
14.7834

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18338238154547564932
18185500 45 18335981986878597360
19973954 147 18338518676131362556
20096714 4 18408045095580751745
21040471 1 18339360756046066345
23235685 24 18271241604105970073
23552423 10 18261955274884360094
24536 1 17314234555943538324
29004967 10 15051744117776813426
5084963 1 18270966859284853746

>  <PUBCHEM_SHAPE_MULTIPOLES>
147.03
3.41
1.48
0.65
0.2
0.14
0
0.55
-0.16
-0.37
-0.05
0.01
-0.03
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
270.367

>  <PUBCHEM_SHAPE_VOLUME>
93.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
