11982
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.1334   -0.6321   -0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404    0.9107    0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841   -1.5758    1.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674    0.5756    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283   -0.5324   -0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823    1.9212   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997   -0.3215    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502   -0.9198    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997   -0.8367   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0693    0.1846   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    1.2263    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    0.6412    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875    0.3680    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142   -1.4934   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -0.3067   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    2.1855   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132    2.7033    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031    1.9354   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -1.8084   -0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003    0.1642   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    2.2077    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  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 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
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11982

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
35
38
28
44
29
15
13
34
25
7
33
41
19
8
37
12
21
32
10
3
31
9
30
14
27
46
40
16
22
17
26
20
24
39
36
23
18
4
43
2
11
42
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 -0.15
11 -0.01
19 0.15
2 -0.28
20 0.15
21 0.15
3 -0.57
5 0.28
7 0.05
8 0.81
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 6 hydrophobe
5 2 7 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00002ECE00000023

>  <PUBCHEM_MMFF94_ENERGY>
21.3091

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18059284478427262919
12932764 1 17632856464189588958
13764800 53 17968671513353174217
14325111 11 18411419492497867693
14390081 3 18412541028707323117
15310529 11 17917989516164970735
15775835 57 18339365154288074505
16945 1 18341043094614603246
17844478 74 18336280010643985017
19973954 147 18338800146786660724
20653085 51 18201729431041574129
21028194 46 18408608045629092613
22802520 49 18341062860164778278
230 275 18337095830838750376
23402539 116 18266723856835325295
23402655 69 18202278074707242253
305870 269 18042395842222198243
3248919 1 18114460162490089454
5084963 1 18411136926763013629
63268167 104 18269839718064014281

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.76
1.59
0.87
0.09
0.41
0.05
1.42
-0.56
-0.52
0.17
-0.15
-0.2
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
426.433

>  <PUBCHEM_SHAPE_VOLUME>
122.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
