8283
 OpenBabel05082101303D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -5.3168    1.3574    0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    0.9024   -0.0803 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9718    0.3802    1.2329 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6875    0.0248   -0.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2867    0.0549   -0.5170 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8236   -1.2736    0.1642 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1350   -0.8158    1.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854   -1.3871   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821    2.3345   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432    0.5498    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -0.0452   -2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -0.5137   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247   -0.0285    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728   -0.3714    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    0.1835    0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855   -1.3523   -0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    0.9985    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806    0.3673   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -2.1762    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -0.5474    2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212   -1.5575    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -2.1342    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -1.5794   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072    2.7770   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758    2.4760   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454    2.9004   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.4651   -0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    0.8549    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283   -0.0900   -2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -0.9340   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506    0.8354   -2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -0.7762   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438   -1.4171    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369    0.6694    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7673    0.4628    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7554   -0.5388    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6580   -2.0781   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016   -1.9416   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221   -0.8268   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5365    1.0973   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  6  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  1  0  0  0
  4  8  1  0  0  0  0
  4 18  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  6  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  3  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8283

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
12 0.14
13 -0.29
14 -0.28
15 0.42
16 0.14
17 0.1
18 0.1
2 -0.19
3 -0.19
34 0.15
4 -0.19
40 0.4
5 0.09
7 0.09
8 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 16 hydrophobe
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000205B0000000A

>  <PUBCHEM_MMFF94_ENERGY>
66.0522

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12500047 106 17489863860680577743
13167823 11 18411698816266026007
13675066 3 18040721355439284753
14004511 7 18040715862181342407
14252887 29 16008744706207945528
14289901 80 18271807955900258827
15788980 27 18411700985181929219
16945 1 18187916322903079922
18186145 218 17385722508722257467
19050596 39 18341893021740648387
20645477 70 18334013895488322907
21452121 103 18341325695437650984
21503847 285 18408046208056649488
23402539 116 18059850671043958887
23402655 69 18341896289999822397
23557571 272 17346041065235311801
23559900 14 17703517613993631751
42 15 17822011995483682425
474 4 17897727797435073588
4990 188 12463576179346907365
5104073 3 18409730698862472203
522135 26 18187366510489804147
542803 24 17967257498640020157
633830 44 18333449846334386699
8272917 22 18412549786172240910

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
9.33
1.53
1.3
14.33
0.49
0.19
0.93
-1.04
-0.71
0.19
-0.54
-0.18
-0.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
683.612

>  <PUBCHEM_SHAPE_VOLUME>
189.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
