8103
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.5280    0.6784   -0.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371   -1.1808   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518   -0.2939   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -0.6303    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -0.0777    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062    0.7564    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369    0.7478   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -1.3199   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312   -2.1777   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083    0.6699   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785   -0.7809   -1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -1.3191    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684   -0.6055    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898   -1.0449    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    0.4460    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224    1.4990    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    1.1129    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314    0.8922    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219    1.7345   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    0.2476   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487    0.0544   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  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  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  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
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8103

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
21 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 7 hydrophobe
4 2 3 4 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>
1

>  <PUBCHEM_CONFORMER_ID>
00001FA700000016

>  <PUBCHEM_MMFF94_ENERGY>
0.2146

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 13407072634479391013
14390081 3 18272928323857627641
20096714 4 18272643584410255954
20651381 22 17240768453219321291
21040471 1 18130496513526691858
29004967 10 11169911688583760023

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.91
1.1
0.9
1.67
0.11
0.02
-1.6
-0.16
-0.22
-0.03
-0.21
0.03
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
238.511

>  <PUBCHEM_SHAPE_VOLUME>
92.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
