54579917
  -OEChem-04162403013D

 33 34  0     0  0  0  0  0  0999 V2000
    2.0708   -2.7328   -0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924    1.0689    0.2797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554   -1.2415    0.1182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691    0.0111    0.4807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561    0.2668   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    0.8278    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418    1.5823   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -0.4910   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -0.7753   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024    1.8633   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913   -0.0500   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215    2.7096   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360   -1.5761   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.0079    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    0.3343    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748   -0.3131    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6430   -0.5822    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0662   -0.9100    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564   -1.7990   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    2.8879    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    0.6312   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784   -1.0544   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977    2.0225    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134    2.7689   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737    2.6025    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286    3.6749   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943    0.0894    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978    0.8405    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216   -0.5751    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8898    0.9981   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2610   -1.6175   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4103   -1.3626    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6635   -0.0116    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  3  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54579917

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
7
6
4
2
11
5
3
9
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 -0.15
11 0.51
12 0.14
13 0.69
14 0.44
15 0.06
16 0.06
17 -0.2
18 0.2
19 0.15
2 -0.55
20 0.15
23 0.4
27 0.4
3 -0.66
4 -0.83
5 -0.14
6 0.1
7 -0.14
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 18 hydrophobe
1 2 donor
1 3 donor
1 4 cation
1 4 donor
6 2 3 6 8 13 14 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
33

> <PUBCHEM_CONFORMER_ID>
0340D2CD00000001

> <PUBCHEM_MMFF94_ENERGY>
48.8402

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18131634499434445826
10688039 33 18186238420709264749
11796584 16 16515685563417775707
12107183 9 17552370877976823147
12236239 1 17704074010528351583
12251169 10 18202002144469623767
12596602 18 17418380194637929523
13140716 1 18195241350554964480
13540713 4 18125151642013131708
13685833 64 18259708917617230435
14252887 29 18342184336234551271
14790565 3 17254284938654795229
14863182 85 18410866451319296686
14911166 2 8862944991661583208
15048467 5 16702019807313583938
15196674 1 18339079276700645748
15527383 91 18342737446760632961
15885798 251 18334297561388873957
16945 1 18341597227548857148
17492 89 18120368761921691034
1813 80 17676494925618783221
20645477 70 18333450967378658871
21267235 1 18411984629286026942
221490 88 18124032334965763694
22224240 67 18271518797264024578
23402539 116 18260539030819364237
23557571 272 17023176111452630573
23559900 14 17834666098846485622
26918003 58 18113337531158763315
2748010 2 18124867967934109268
29717793 49 13551467042753521410
33824 294 18409448072449949218
42630746 31 18343023306587749062
465052 167 18113620118215616043
5104073 3 18196925587831369288
5486654 2 18335709372715161774
59682541 35 18339073895765929704
59755656 520 12463568465913224269

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
12.23
2.13
0.73
16.49
0.42
0.02
-4.68
-3.32
-0.78
0.25
0.09
0
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.405

> <PUBCHEM_SHAPE_VOLUME>
194.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$