109417
 OpenBabel05082101313D

 30 30  0  0  1  0  0  0  0  0999 V2000
   -0.8833   -0.7344   -1.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426    0.9322    0.9906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5726   -0.6009    0.8355 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3908    1.6385   -0.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8411   -1.1993    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859   -0.3923    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675    0.8682   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    1.5392    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501    1.9826   -1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   -1.0494   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -1.0799   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -1.9046   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936    1.1197    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.0186    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    2.5948    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -2.2184    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580   -1.2839    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    1.4010   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    1.1562    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    2.6287    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598    1.2972    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    2.1597   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920    2.9197   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    1.2557   -2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443   -1.3809    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199   -0.4343   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564   -1.9742   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -2.8299    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535   -1.3576    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -2.1551   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  1  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  1  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109417

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
28
32
21
41
19
44
23
11
39
18
20
9
37
7
16
45
43
40
14
42
25
24
3
4
33
13
26
10
36
8
15
5
1
12
6
31
22
30
27
35
17
38
29
34

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.45
11 0.14
12 0.06
18 0.15
3 0.06
4 0.14
5 0.14
6 -0.28
7 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001AB6900000020

>  <PUBCHEM_MMFF94_ENERGY>
23.1494

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18055913199677684489
12423570 1 11911673396985339346
13024252 1 16588884355819633064
13380536 261 17979941602043236021
137420 1 13154467474602720571
14120999 15 18114452439854015765
14128692 85 18268992162086944531
14817 1 14595165720820796509
14993402 34 18267585697994953289
15001771 113 18412263964604029162
16945 1 18198639747369529000
18185500 45 18339645654074736738
20708731 107 17831294278609047567
20871998 184 17917997148316554814
23419403 2 17623803111258684752
241688 4 18334007298376196024
2748010 2 18335132141731392760
53812653 217 17971466300085901966
68250623 7 18341067292491958489

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.2
2.22
1.24
1.52
0.4
-0.19
-1.57
0.02
-0.87
-0.31
-0.43
0.27
-0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
479.362

>  <PUBCHEM_SHAPE_VOLUME>
142.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
