7749
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.6682   -0.5259   -0.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773   -1.5361    0.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553    0.1321   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -0.0532   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213   -0.7507   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666    1.4724    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154    1.2614    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    0.2617   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861   -0.4094   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822   -0.8062    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215    0.0874   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    2.1839   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635    1.9185    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553    1.3770    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    1.6682    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585    1.9988   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031    1.1459    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 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
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7749

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
41
37
38
18
23
22
3
28
6
39
20
15
32
26
2
36
17
19
14
12
16
10
11
5
35
24
34
27
25
7
21
4
30
31
13
9
8
40
33
29

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
4 0.28
5 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 6 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>
1

>  <PUBCHEM_CONFORMER_ID>
00001E4500000029

>  <PUBCHEM_MMFF94_ENERGY>
16.2592

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18269835315817429293
21040471 1 18334298630176068460
23552449 1 17980191208130254934
24536 1 18189329250672957900
5084963 1 18260544498318091429
5943 1 14761002259319456823

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.33
1.55
0.84
0.31
0.2
0.03
0.84
-0.11
-0.23
0.37
-0.01
-0.16
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
237.801

>  <PUBCHEM_SHAPE_VOLUME>
86.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
