8892
 OpenBabel05082101303D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.8978    0.3415    0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910    1.3871    0.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -0.5988    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -1.5254    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -0.0443   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853   -0.8768   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052    0.9112   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    0.4054   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -1.1792    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    0.2161    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -2.4309   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808   -1.8418    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3519    0.4932   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462   -0.8773   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049   -1.5838   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -0.6561   -1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580    1.2704   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    1.7791    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    0.4143    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    1.1693    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8892

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
20 0.5
6 0.06
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
3 1 2 8 anion
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
000022BC00000017

>  <PUBCHEM_MMFF94_ENERGY>
3.2173

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17989207074929666732
14390081 3 18412543223609736624
15310529 11 15267346193141700388
15775835 57 18333732424969979964
16714656 1 18272932734551488327
20096714 4 18336826381749473258
20653085 51 18270698514355411224
21028194 46 18259989249452041166
21040471 1 18341323409997779170
21293036 1 18342729750168513877
23235685 24 18408038524417971404
23552423 10 18195805159375647151
23552449 1 17978513362393116558
29004967 10 15647053741916959406
5084963 1 18199465454848087074

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.94
1.38
0.76
1.16
0.14
0.02
-1.58
0.22
-0.09
-0.12
0.09
0.1
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
275.308

>  <PUBCHEM_SHAPE_VOLUME>
98.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
