57373560
 OpenBabel05082101323D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -2.3643   -1.4382   -0.7051 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696    0.2080   -0.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -0.1517    1.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -0.1845    0.8650 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8373    0.7453   -0.2572 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8840   -1.5187    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -1.1452   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    2.1782    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382   -0.0283    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528    1.3350   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067    0.0610    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707    0.7451   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486   -1.9644   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -2.2667    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -1.1696    0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -1.7978   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    2.8023   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554    2.6116    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664    2.2361    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041    1.5879   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425    1.3770   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710    2.0825    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  1  0  0  0
  5  8  1  0  0  0  0
  5 12  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
57373560

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.38
10 0.06
2 -0.56
3 -0.43
4 0.28
5 0.28
7 0.28
9 0.47

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
5 2 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
036B737800000024

>  <PUBCHEM_MMFF94_ENERGY>
42.8392

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13552344431478444450
12897270 3 18265327498743183823
14128692 85 18130788992236001694
16945 1 18265899231635732394
18185500 45 18340207371283126611
21040471 1 18115876372079101080
23211744 25 18187366557829461467
23235687 12 18130797792834786463
23552423 10 18339917220873313711
24536 1 17240767323642811913
29004967 10 18339085895429806922
5084963 1 18128822013125549779

>  <PUBCHEM_SHAPE_MULTIPOLES>
197.91
3.36
1.98
0.92
1.15
0.53
-0.08
-0.55
0.87
-0.19
0.13
0.03
-0.08
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
379.517

>  <PUBCHEM_SHAPE_VOLUME>
124

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
