8361
 OpenBabel05082101303D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.5004   -1.4381    0.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814    1.0914   -1.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -2.3279   -1.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917   -0.5078   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    0.7600   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155   -0.8267    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -0.5803    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546   -1.5125   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764    1.7088   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195    0.1223    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4999    1.3899    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -0.4074   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980    0.0579    1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    0.4483   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622    0.9136    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    1.1088   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197   -1.8112    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    2.7004   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943   -0.1259    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817    2.1285    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928   -0.9280   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818   -0.0945    2.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    0.5936   -2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    1.4277    2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970    1.7735   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720    2.0103   -1.6789 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  5  1  0  0  0  0
  2 26  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8361

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.45
3 -0.57
4 0.09
5 0.08
6 -0.15
7 0.08
8 0.63
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
6 4 5 6 9 10 11 rings
6 7 12 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
000020A90000001E

>  <PUBCHEM_MMFF94_ENERGY>
70.0781

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18413385423842170593
10618630 7 8214144066320622312
11031198 65 17274825757280878492
11132069 177 18261115166660117701
11471102 22 14129329724417475010
12251169 10 17603303734802512865
12363563 72 10809345529072776545
12382932 28 18113900416566699933
13296908 3 7853568006872903137
13538477 17 17604714507226860298
13693222 15 15574712499601435312
13764800 53 18411141320535747721
14289901 80 14923946772951999988
14386348 128 18342460322163800152
14787075 74 16088163745210388211
15309172 13 18413109454955036939
15775835 57 18409165515199021688
16945 1 18259705622738984635
18186145 218 17561370564705833378
19862831 5 12679465300308697128
20361792 2 11746944157048301611
20525323 117 18187076269769711283
20645477 56 18129943502644370008
20671657 53 11167941359694671386
21486144 27 17418093264741269328
21524375 3 18341326717143916947
22112679 90 17763756776946824911
23557571 272 17843405330759270952
23559900 14 17823422578560593443
25 1 17346888831660276202
2748010 2 17826520963941505471
296302 2 12540703634116289639
3082319 5 14117794721638615849
57812782 119 11891328776917696024
633830 44 17274831207652678865
6442390 28 18130514118956724119
7097593 13 17025136446021367568
7364860 26 18194682553629716170
74978 22 12823004348380713944
81228 2 17840291543383179199
90316 7 17095521743256749901
9882013 296 18040438802035613729

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
6.33
1.76
1.31
0.27
0.4
-0.08
-2.89
-1.44
-0.68
0.36
0.64
-0.02
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
679.492

>  <PUBCHEM_SHAPE_VOLUME>
167.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
