5370448
 OpenBabel05082101313D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -0.0131   -1.5067   -0.1513 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    0.3988   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529   -0.0327   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715    1.0744    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978    1.0591    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -0.7547    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -0.2382    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    0.9039   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699   -0.6731   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7862    1.1739   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    2.0758    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.5202    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705    1.7189   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1580    0.6308    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185    1.6665    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148   -1.2659    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    0.4115    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  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
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5370448

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
3
7
2
5
4
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.2
16 0.15
17 0.15
2 -0.29
3 -0.29
4 0.14
5 0.14
6 -0.05
7 -0.05
8 0.15
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 hydrophobe
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>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051F25000000003

>  <PUBCHEM_MMFF94_ENERGY>
5.4233

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18410300211098977753
10149128 76 18411138021731604845
10857977 72 16515983483940208953
12897270 3 15697999643191375852
12932764 1 17458905925299828171
14325111 11 18411136943747710487
14390081 3 18411699880990264241
15775835 57 18411982468147350221
170605 34 18408887312971670043
20653085 51 18337966695835365768
21040471 1 18411136973997260282
21293036 1 17346314938024559729
23235685 24 18410008844812331060
29004967 10 9079110051192196742

>  <PUBCHEM_SHAPE_MULTIPOLES>
147.91
5.12
1.43
0.68
0.49
0.24
0
-3.07
-0.02
-0.15
-0.01
0.01
0.03
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
253.519

>  <PUBCHEM_SHAPE_VOLUME>
96.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
