53377446
  -OEChem-05052416033D

 41 44  0     0  0  0  0  0  0999 V2000
   -2.4875    1.6245    2.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063    1.0292   -0.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757   -0.4808    1.3208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -0.1173   -0.8055 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474   -0.9700   -0.9766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    2.1357   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    2.1936   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    0.8575    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760   -1.5190    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -1.3272   -0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350    1.0415   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024    0.7166    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158    3.2971   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    3.4130   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728    4.5166   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206    4.5746   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -0.3483    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636   -2.7252    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   -2.3703   -1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3440   -3.7572   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426   -3.5805   -1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704   -0.9137    1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797   -2.1999    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344   -2.2189   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730   -2.8718    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154    0.1548    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    1.6842    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036    1.4255   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    3.2677   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518    3.5085   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186   -0.6291    2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    5.4208   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206    5.5245   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654   -2.8709    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -2.2462   -2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738   -4.6991   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -4.3850   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833   -0.3810    2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8922   -2.6778    2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066   -2.6997   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747   -3.8749    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 19  2  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377446

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
11
36
45
47
17
6
23
10
48
43
3
20
28
34
46
12
41
39
25
18
31
8
49
26
42
32
4
38
44
5
16
35
15
37
22
19
33
13
9
29
24
7
21
2
27
14
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 0.18
11 0.51
12 0.63
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.17
18 -0.15
19 -0.15
2 -0.87
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.16
25 -0.15
26 0.4
29 0.15
3 -0.55
30 0.15
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.63
40 0.15
41 0.15
5 -0.62
6 0.09
7 0.1
8 0.36
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
1 4 acceptor
1 5 acceptor
6 3 4 8 9 10 12 rings
6 5 17 22 23 24 25 rings
6 6 7 13 14 15 16 rings
6 9 10 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
8

> <PUBCHEM_CONFORMER_ID>
032E79A600000001

> <PUBCHEM_MMFF94_ENERGY>
85.4815

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.778

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17258493869265596133
10483366 6 18050542098925604797
107951 10 17031085796096742338
11014199 57 18411136969908313674
11069576 57 17696179692539000679
11552529 35 18131912659092004178
12107183 9 18340502148754748387
12156800 1 15227169870833232752
12553582 1 18337390551726736398
12788726 201 18188783725454623514
13004483 165 18337380574333091521
13726171 33 17909019550884247244
13785724 45 18340222867984612295
138480 1 15312374110692749998
14251757 5 18124322597566615006
14844126 61 18046330956205503842
14863182 85 17759521462578335980
15230672 131 17328593817854592790
16719943 64 17401763022083784366
16728300 4 17318447584075161643
17818456 19 17987536938679670907
20028762 73 18126277546516421093
20291156 8 18410855499057622298
20775530 9 18341046431999773786
21133410 230 17114145103857431659
21133410 52 17549234375467968962
21133410 58 18121755474008442215
21133410 62 15670665045993449238
21421861 104 17908722957041872851
2255824 54 17689434210229846892
235170 7 14562826447160199162
23598288 3 18116725018967424836
23728640 28 17976245847009194008
238918 7 17621879794812261198
3027735 51 17837474268454455461
3298306 158 16970823694282552446
508706 21 17982735177780362262
5265222 85 17474394570134351966
5309563 4 18265328606818476286
613672 6 18193811908082653558
70634741 139 17265572079256476446
7097593 13 18198071458982872145
9981440 41 17400075279839370569

> <PUBCHEM_SHAPE_MULTIPOLES>
488.69
7.69
6.58
1.38
5.74
4.97
0.34
-10.53
1.21
-1.21
-1.83
-0.35
-0.57
-1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1082.099

> <PUBCHEM_SHAPE_VOLUME>
257.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$