7590
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.1228    0.2327   -0.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282   -1.8705    0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530   -0.9306   -1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -0.3254   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -1.1282    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103    1.0432   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -0.9445   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754    0.3604    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346   -0.5622    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    1.6092   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702    0.8066    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    1.7094    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -1.9660   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -0.4145   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -2.1955    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068    1.6796   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730    0.2800    1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887   -0.4374    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448   -1.1870    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414    2.6749   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    1.2472    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031    1.8411    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    1.8118   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091    2.5171    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7590

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
15 0.15
16 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
3 0.2
4 -0.14
5 -0.15
6 -0.15
7 0.66
8 0.28
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00001DA600000003

>  <PUBCHEM_MMFF94_ENERGY>
21.5975

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18338516326710424692
10857977 72 18114756970626536901
11031198 65 16200437939818395079
11137873 295 8718553843036009229
12251169 10 18260551142611444557
12346645 44 18411981394764040434
12382932 28 18408325475420053177
12696612 119 18333456447372053900
12932764 1 18262807250372448791
13549 16 10735614474042289146
13897977 13 18411139181431199809
14350558 41 11097857376169832688
14648413 74 18126007057348024510
15775835 57 18272933860017666184
16945 1 18188221973844537575
170605 34 18343586243925183286
18186145 218 15984824882749353936
20361792 2 14273746135265854247
20528008 55 18335700516523908093
20645464 45 18341618066445327727
21524375 3 18200868582467985438
23403322 49 7853591109819032256
27216 239 18270113646793845936
369184 2 18262520282538546903
7364860 26 18269558230566716838

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.28
1.77
0.91
3.71
0.14
-0.08
2.83
1.85
0.42
0.07
-0.12
-0.09
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
475.682

>  <PUBCHEM_SHAPE_VOLUME>
137.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
