9594929
  -OEChem-04262409413D

 39 41  0     0  0  0  0  0  0999 V2000
    6.8375   -0.2003    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719   -1.7694    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630    0.8130   -0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725    0.2907   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003    0.4773   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -0.0353   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735   -0.4381    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850   -1.4065   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976   -2.2232   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474    1.8607   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690    0.0717    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7531    2.3428    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8150    1.4470    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191   -3.7049   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    0.8213   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    1.1854   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901    1.8238   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -0.5171    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188    0.1360    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1416    1.4790   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443   -0.8620    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1529   -1.5919    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -1.8510   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547    2.6016   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4182   -0.6093    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883    1.8159   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409    3.4123    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8371    1.8144    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866   -4.2178    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -4.0223   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671   -4.0224    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773    2.2679   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088    2.8731   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537   -1.3131    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8962    2.2609   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672   -1.9236    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7942   -2.0874   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7944   -2.0842    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2447   -1.6759    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9594929

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
17
23
20
21
6
11
16
3
19
18
2
14
9
5
15
10
7
4
8
12
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.14
15 0.09
16 0.3
17 -0.15
18 -0.15
19 0.08
2 -0.62
20 -0.15
21 -0.15
22 0.28
23 0.15
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
3 -0.46
32 0.06
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.49
6 0.1
7 0.31
8 -0.15
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
6 15 17 18 19 20 21 rings
6 2 5 6 7 8 9 rings
6 5 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0092683100000001

> <PUBCHEM_MMFF94_ENERGY>
81.4581

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.554

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18114185216401570006
10319926 262 18341601651254266282
10411042 1 17978511159819315815
10595046 47 18191871334694771420
10835480 77 18271518793133146248
11315181 36 18335142007181997169
11405975 8 18410008875156820160
11524674 6 17632574946226516783
11719270 70 18059855031296159926
11796584 16 18342177769915318906
12107183 9 17904478511177124952
12236239 1 18040718082052024812
12616971 3 17312824909317756540
12788726 201 17702382857880068977
13167823 11 18335700589480427298
14251752 14 18410011009881978360
14341114 176 18410578417779727400
14420673 8 18409169887692370322
15042514 8 18192153909695020563
15183329 4 18408318861091107776
15196674 1 18338516443217724102
15250474 111 18263066834159879922
15348495 7 18201148962365166672
15537594 2 17530679888382187962
17093844 174 18409163320381212128
17492 89 18047756184978195875
17844677 252 18338805618749367968
1813 80 16805324387815134468
19141452 34 18335420183565549117
19489759 90 17918274238421930113
20681677 155 18334292076092937363
21065198 57 18340204210298018504
21236236 1 18341611551496839359
21267235 1 18334863839741184427
220451 1 17894910720407102618
23402539 116 18343578551871144341
23536379 177 18409730651528446256
23559900 14 18270392909925975568
3004659 81 18335138679352209840
335352 9 18410292497311022477
3545911 37 18411982451041405472
4073 2 18115028623424641610
4214541 1 18410855473023950981
44062 13 18342177816374040687
5104073 3 18341894142896022328
5364581 5 17983278611386482032
559249 180 18410572877102935139
59755656 215 18341335488057667606
59755656 520 18335697235332560895
6327066 14 17971183730700614429
633830 44 17168145688883036288
7226269 152 18060139800022091865
9965369 4 18410572855585835880
9995097 60 18342458132036213342
999808 66 17895206527642311859

> <PUBCHEM_SHAPE_MULTIPOLES>
431.94
17.69
2.8
0.6
19.93
1.97
0
-0.95
-0.02
-2.98
0
-0.01
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
942.785

> <PUBCHEM_SHAPE_VOLUME>
235

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$