5365589
 OpenBabel05082101313D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.6478   -1.2489    0.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    1.0662    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    0.9471   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    0.0659    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235   -0.4103   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -0.7033   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226    0.2833    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671    0.9090    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653    2.0810    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    1.7499   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    1.1040   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255    0.1643    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940    0.2082   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762   -1.1817   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711   -1.7033   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    1.1793    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -0.1924    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287    0.5861    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929   -1.3972    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  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 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 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
M  END
>  <PUBCHEM_COMPOUND_CID>
5365589

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
14 0.15
15 0.15
19 0.4
3 0.14
4 0.28
5 -0.29
6 -0.29
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051DF5500000016

>  <PUBCHEM_MMFF94_ENERGY>
7.4153

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 8430314623762562265
14390081 3 12967139285101338347
20096714 4 17774443918040817997
20651381 17 16630521791927864393
21040471 1 15554457322306767973
24536 1 17969776582642250605
29004967 10 17894348899449889760

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.23
1.18
0.88
0.6
0.04
-0.07
0.23
0.91
-0.3
0.02
0.18
-0.09
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
246.168

>  <PUBCHEM_SHAPE_VOLUME>
89.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
