6527
 OpenBabel05082101303D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0078    1.0346   -0.1201 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -0.3825   -0.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463    0.9304    0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833    0.8680    0.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256    2.2541   -0.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554   -1.6084   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    0.8870    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829    0.7600    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911   -2.7728   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238    1.9340   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707    1.8959    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -1.6909    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -0.2208    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -0.5038    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -4.0195   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653    1.8728   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6935    1.7671   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071   -2.7038   -2.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    3.1277   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208    3.2570    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -2.9376    1.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6693   -0.2819    0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297   -0.6325   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -4.1019    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2379    0.7648   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    0.5029   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -0.8432    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984   -1.0372    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -1.4070    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401   -4.9363   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9207    2.6800   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3224    2.6433   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -2.1561   -2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937   -2.2003   -2.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372   -3.6991   -3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    3.0436   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697    4.0086   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    3.3862    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    3.6565   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    3.2428    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    3.9493    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -3.0031    2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2714   -1.1438    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -1.6171   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140   -5.0726    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2824    0.7170   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2533    0.4024   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 18  1  0  0  0  0
 10 16  2  0  0  0  0
 10 19  1  0  0  0  0
 11 17  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 27  1  0  0  0  0
 13 22  1  0  0  0  0
 13 28  1  0  0  0  0
 14 23  1  0  0  0  0
 14 29  1  0  0  0  0
 15 24  1  0  0  0  0
 15 30  1  0  0  0  0
 16 25  1  0  0  0  0
 16 31  1  0  0  0  0
 17 26  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6527

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
64
39
17
26
31
27
67
24
47
48
57
51
34
52
38
63
36
58
23
40
44
65
4
66
43
53
55
15
3
46
29
14
32
69
33
41
2
60
68
35
16
12
56
45
71
61
25
21
13
8
72
62
59
37
11
22
20
9
28
42
7
70
19
10
18
54
49
50
30
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.51
10 -0.14
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.14
19 0.14
2 -0.35
20 0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.15
28 0.15
29 0.15
3 -0.35
30 0.15
31 0.15
32 0.15
4 -0.35
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.7
6 0.08
7 0.08
8 0.08
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
6 6 9 12 15 21 24 rings
6 7 10 13 16 22 25 rings
6 8 11 14 17 23 26 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <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>
0000197F00000040

>  <PUBCHEM_MMFF94_ENERGY>
90.8566

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18042423378022969329
11115154 58 17051306262147141687
11421498 54 17346042160794422233
11488393 25 17913501150723945287
12592029 89 18338232644136160099
12788726 201 17906154497447365386
12969540 114 18115291362983893269
14251751 93 18341607114188876655
14787075 74 18272651281250152177
14790565 3 18408608049988104052
14955137 171 17975677412942199098
15664445 248 17406842783036505479
17980427 23 16588035618984988101
19591789 44 18337106774621090280
20028762 73 18272926150646647207
20197701 30 18411695487032881693
20567600 347 18335143042432626371
20602899 9 16701750427054872006
20905425 154 17976820882900222839
21033648 29 18340195375434954705
21421861 104 17908998612369735041
21524375 3 18413109450401541810
23227448 37 18193840572799641744
23419403 2 17552408411010785002
23558518 356 17756138248293730560
23559900 14 17832695786698870571
3298306 158 18338516331179192518
3383291 50 18129667383877909030
3759504 43 18334576875474684890
38695281 34 18272652316553606999
4280585 95 17188691944606946838
469060 322 15503764424639585170
474229 33 18410576197365628657
59755656 215 18263081025058542061
6138700 20 18195813956022739206
6669772 16 18343305834317218526
81228 2 17765125642915725059

>  <PUBCHEM_SHAPE_MULTIPOLES>
515.44
8.94
4.82
1.34
0.4
3.84
0.43
-7.5
0.17
0.03
0.24
-0.21
1.21
0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1099.071

>  <PUBCHEM_SHAPE_VOLUME>
286.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
