217611
  -OEChem-05042405303D

 35 36  0     1  0  0  0  0  0999 V2000
    1.3324   -1.8853    0.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308    1.0039   -0.6916 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -0.7616   -0.3714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -0.9316    0.2579 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    0.2605   -0.7167 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9852    1.4115   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549   -0.3076   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716   -0.1842    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    1.7529   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200    0.6572    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194    1.2406   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050   -0.1486    1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833   -0.9941   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    1.1359    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595    0.5885    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -2.8379   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -0.0686   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    2.4024   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    1.4397   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    2.7568   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    1.8405   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773   -1.1607    2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789    0.3998    2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814    0.3343    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6827   -0.5451   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776   -1.0583   -1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647   -2.0209   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    2.0291    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.3600    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    1.4073    2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383    0.8783    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087    0.2399   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -2.5063   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131   -3.0313   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602   -3.7747   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
217611

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.26
10 -0.28
11 -0.29
14 0.14
15 -0.3
16 0.28
2 -0.52
20 0.15
21 0.15
3 -0.44
31 0.15
32 0.15
4 -0.7
5 0.51
6 0.37
7 0.55
8 0.38
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 8 12 13 hydrophobe
4 2 3 4 7 cation
5 2 3 5 6 7 rings
6 2 4 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0003520B00000002

> <PUBCHEM_MMFF94_ENERGY>
47.0031

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18260828245554053980
11132069 177 18336260244967118200
11680986 33 18191588540672172101
12382932 28 18260827059958775777
124424 183 16950833795468835951
12932764 1 18201167567867833575
13140716 1 18046919452349977731
14178342 30 18339094794897807395
14787075 74 16983478450432424587
15207287 21 18040989695989461387
15219456 202 18337952273161138526
15309172 13 18338517546707730152
15775835 57 18202566197902611979
16945 1 18334870445152991901
18186145 218 17989492939632148064
19049666 15 18194962933310391676
200 152 18342446080669217445
20511035 2 18120938308807086117
20525323 117 18334573542791033805
20715346 28 18262243205344499325
21501502 16 18265889168448054667
21524375 3 18059570368920588478
21730867 7 18272651238094744378
232386 152 16515409581229346114
2334 1 17614856535572509975
23388829 49 18263636415410131893
23402539 116 18188195607203935167
23559900 14 18337101251214085044
2748010 2 18116998784414509919
3286 77 17631728399745875344
4663303 62 18200030612789374926
53812653 166 18342172250291480416
568465 68 18266756833467415896
7364860 26 18200312104782541366
81228 2 17896039841360654061

> <PUBCHEM_SHAPE_MULTIPOLES>
308.46
5.82
2.08
1.28
0.64
1.35
0.46
-0.14
1.43
-0.78
-0.5
0.14
-0.33
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
637.426

> <PUBCHEM_SHAPE_VOLUME>
178.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$