397574
  -OEChem-04272401193D

 31 34  0     0  0  0  0  0  0999 V2000
    2.4408    1.6568    0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    2.5616    0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158   -0.7746    0.2201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768    0.0868   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    0.5086   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592    0.2075    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733   -1.0251    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052    1.0557   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637   -0.8582   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   -0.7301   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    0.5299    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973   -1.6120    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862    0.9682   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511    1.5637    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3436   -1.1742    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5321    0.1616   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607   -1.8286   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467    0.7257    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9468   -1.6492   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884   -0.3742   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -1.9753    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121    2.0402   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -1.8572   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889   -2.5958    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417    1.9627   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594   -2.8293   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2138   -1.7883    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5483    0.4916   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.7177    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6053   -2.5054   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5661   -0.2409   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
397574

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.23
10 0.03
11 0.08
12 -0.18
13 -0.11
14 0.71
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
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 0.33
30 0.15
31 0.15
4 -0.05
5 -0.2
6 0.06
7 -0.3
8 -0.15
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
5 3 4 5 7 8 rings
6 1 6 9 10 11 14 rings
6 10 11 17 18 19 20 rings
6 3 5 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0006110600000001

> <PUBCHEM_MMFF94_ENERGY>
60.3993

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18339630236265835800
10835480 77 18410283722698890780
11471102 20 18412543210925249364
11578080 2 16771533251868115866
11796584 16 17821727243025425962
12107183 9 17619350905183358035
12236239 1 17131833174724223629
12516196 113 18273493476886529336
12596602 18 16343697776557151571
13134695 92 17917703630194089241
13288520 33 18409450280532157015
13402501 40 18409168809318007886
13685833 64 18408609175675275859
13862211 1 18413102853416619478
14251764 18 18272939323906890433
14252887 29 17846788386272479110
14341114 176 18411143549644639225
14386348 63 18409449189088289266
14573314 32 18260828185350574669
14866123 147 17693663610496824211
15099037 51 18410292506212368487
15196674 1 18410012134714938852
15352361 1 18411138030321539424
15788980 27 18343862225417189447
15961568 22 17168428289389632188
17349148 13 17418378004014405191
17804303 29 18334859428883604933
17844677 252 18409455782026904845
1813 80 17313101964535885852
19141452 34 18343301500547257135
200 152 18060416915559075499
20374829 77 18260827085664977227
20645477 70 18341896255983365422
21033648 29 17417512641013197873
21033650 10 17024886844324033926
21065198 57 18410574037192277129
21065201 7 17895185623904443961
21236236 1 18270400478191146201
21250096 35 18343864402965536912
21267235 1 18341057341622640742
21279426 13 18264768757825927813
21682296 61 18058457512571429134
221357 26 18409724058943472981
221490 88 18263932209649727123
2215653 11 18410566280523454431
23402539 116 18343577439326505829
23522609 53 18121532186984308821
23557571 272 17749103370460672668
23559900 14 18336540599284555201
239999 70 18411703171568579630
26918003 58 18413106156182848299
2871803 45 18335984173555190050
3004659 81 18186803557001116078
314194 84 18202559579358379318
335352 9 18410011014646541725
3421961 26 18342173401575012960
34934 24 18341887533094385742
3545911 37 18410293622571270159
4073 2 18041002881270223491
4214541 1 18409166589283827749
465052 167 18202005421719912822
5104073 3 18412544288513681121
5283173 99 18189330178170096845
7495541 125 18335985354053926996
77779 3 18408886252293959533
8863177 126 18043543900430311075
9709674 26 18190182476202374851

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
12.83
1.92
0.68
2.13
0.32
0.01
-3.9
0.65
-0.54
-0.15
0.15
0
0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.881

> <PUBCHEM_SHAPE_VOLUME>
205.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$