9862
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.2781   -0.1173    1.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751    0.2139   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113   -0.7742    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -0.4864   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664    0.0271    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -0.0951    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -0.8192   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238    1.4303    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    0.6208   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915    0.9808    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    0.7191   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -1.5388   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522   -1.2987    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -1.5159   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846   -0.3744   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246   -0.8919    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777   -1.8379   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233    2.0489    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447    1.4175    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    1.9258   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    1.5704   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    0.8186   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   -0.0064   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  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
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9862

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
14 0.15
2 0.14
3 0.06
4 -0.29
5 -0.28
6 0.45
7 0.14
8 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 5 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000026860000000E

>  <PUBCHEM_MMFF94_ENERGY>
7.737

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16732984227942066574
11062470 55 16008745827384339871
12162725 195 18260268542321679781
12932764 1 17275101717313989351
14144814 61 18259706700506666157
14325111 11 18343302539549255103
14390081 3 17917990546925356153
190213 19 18408321081557635639
20645477 70 15864339238472643514
20711983 171 18339931424077025637
3248919 1 18260550013072059847

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.75
1.07
0.9
0.05
0.24
0.02
0.21
-0.19
0.75
-0.04
-0.73
0.09
-0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
327.58

>  <PUBCHEM_SHAPE_VOLUME>
115.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
