62131
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.6575    0.9398    0.1940 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    0.3797   -0.5158 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206   -1.1555   -0.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617   -0.0457   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738   -0.2663   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    1.0711    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719    0.6266    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -0.7348    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0328   -0.8149    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -0.1758   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779   -1.2761   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    2.0884    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    1.2240    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -1.5067    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444   -1.6633    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0252   -1.1910    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958   -0.3405    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62131

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.23
12 0.15
13 0.15
14 0.15
2 -0.23
3 -0.28
4 -0.04
5 0.41
6 -0.15
7 -0.15
8 -0.01
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 9 hydrophobe
5 3 4 6 7 8 rings

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000F2B30000000A

>  <PUBCHEM_MMFF94_ENERGY>
-0.3113

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13984662546801936861
12932764 1 17417801842625673165
14325111 11 18411979144143272021
177051 138 18260832609425507995
190213 19 15267342925067252997
20201158 50 18408322177185778795
20645477 70 18199458888265273535
20871998 22 17770784516222451366
22485316 2 17240476992406594259
57812782 119 18260261945673854281

>  <PUBCHEM_SHAPE_MULTIPOLES>
187.05
6.75
1.17
0.79
4.74
0.01
-0.01
-0.94
-1
-0.11
-0.08
0.37
-0.03
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
347.047

>  <PUBCHEM_SHAPE_VOLUME>
121.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
