11583
 OpenBabel05082101303D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.4004   -0.8746    0.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597   -0.9586   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -0.2255    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819   -0.2267   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572    1.1690    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.0599    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    1.1764   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819   -1.0585   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918   -1.9738   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706   -0.8013    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   -0.1671    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -0.7968   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829    0.7542   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749    1.1461   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    1.6007    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146    1.8457    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971    1.1986   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696    2.0648    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508    1.1629    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11583

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
4 0.06
6 0.45
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 5 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>
3

>  <PUBCHEM_CONFORMER_ID>
00002D3F0000000C

>  <PUBCHEM_MMFF94_ENERGY>
2.2278

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18272370918374812448
16714656 1 17416412179991855525
20096714 4 18343868830934400724
20653085 51 17842582878782033712
21040471 1 17561082475511154855
21922407 69 18263912396886462859
23235685 24 17346610663760936961
24536 1 17561091275935989579
29004967 10 15574715793878209588
5084963 1 17632861888870355983

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.99
1.25
0.97
0.03
0.24
0.02
1.12
-0.35
0.16
0.04
-0.09
-0.19
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
245.515

>  <PUBCHEM_SHAPE_VOLUME>
90.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
