15877
 OpenBabel05082101303D

 18 17  0  0  1  0  0  0  0  0999 V2000
    1.8554    0.9455   -0.4240 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125   -0.8118    0.4391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3506    0.2209    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942   -0.2696    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -1.4787   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    1.3936   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -1.5941    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087   -0.2816    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    0.6020    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.1960    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041   -1.1032    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -2.2980   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   -1.9138   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -0.8023   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218    2.1488   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782    1.1082   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888    1.9068   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279    1.1393    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  1  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 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15877

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
16
13
15
17
14
6
1
7
11
9
4
3
10
5
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
18 0.18
4 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 5 hydrophobe
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
00003E0500000010

>  <PUBCHEM_MMFF94_ENERGY>
11.2147

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 11251236314544830531
16714656 1 18198073670685067244
20096714 4 18260830362862245664
21040471 1 18343293739118983264
24536 1 17981043012051727825
5084963 1 18338795619827639090
5943 1 11946405311386220515

>  <PUBCHEM_SHAPE_MULTIPOLES>
127.33
2.08
1.59
1.01
0.91
0.06
-0.06
0.77
-0.03
-0.37
-0.43
0.01
-0.2
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
210.858

>  <PUBCHEM_SHAPE_VOLUME>
87.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
