71010676
  -OEChem-04232412393D

 34 36  0     1  0  0  0  0  0999 V2000
   -2.5461    0.1165    0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554   -1.1375    1.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -1.6196    0.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -0.0384    0.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -1.8689   -0.6797 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    1.3886    0.5959 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    1.1918    0.2322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090    0.8747    0.3614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8822    1.7113   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145    0.9755   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826    0.4648    0.0136 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0806    0.2254    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5913   -0.7381   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -0.9133   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -1.3112   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -1.1368   -0.3716 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9479    0.1273   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    1.6878    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628    1.4947    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    1.8403   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717    2.7086   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    1.6118   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    0.1451   -1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2099    1.2656    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490   -1.5845   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4534   -0.4985   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242   -1.7800   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835   -1.9064   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    2.0859    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922   -0.1532   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631    0.5342   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284    2.5433    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337   -1.9078    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580   -2.4568    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 33  1  0  0  0  0
  3 16  1  0  0  0  0
  3 34  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 29  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71010676

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
24
21
8
20
30
33
3
18
7
32
27
11
28
23
2
14
35
13
10
31
25
26
4
5
6
16
12
29
15
17
22
19
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
11 0.28
12 -0.07
13 0.28
14 0.05
15 0.04
16 0.46
17 0.25
18 0.44
2 -0.68
27 0.15
29 0.4
3 -0.68
32 0.06
33 0.4
34 0.4
4 0.05
5 -0.57
6 -0.53
7 -0.7
8 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
043B897400000001

> <PUBCHEM_MMFF94_ENERGY>
33.1998

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.864

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187093853170629690
10608611 8 18337384937898830805
11471102 20 18272367560079437732
11615757 297 18060422399884217937
12236239 1 16702306758579468049
12403259 226 18336823079098977396
12403259 415 18411135835651747788
12670546 56 14562525184857107948
13583140 156 17532627144617414989
14289901 80 17458350714571259292
15196674 1 18412544288592918453
15219456 202 18409726249155176269
16945 1 18130223744849409038
18175812 5 18334854983397450397
18186145 218 18060697290881915572
200 152 18060128826596609685
20261772 1 18271809072639527463
20645477 70 18342452599839021270
21079973 296 18187368765917379235
21267235 1 18343311344744044830
21639500 275 18201706350035297820
221490 88 18339928095461663870
22854114 111 18412540998895779180
22854114 59 18412825797992599569
23402539 116 17603302644439852583
23402655 69 18131066004752390845
23532345 42 17967814985363535405
23557571 272 17967534537190106909
23559900 14 17894629210490489154
2748010 2 18200313354928792998
3268164 11 17095514098562563967
3286 77 18336542725092757292
474 4 16484978479754855792
4990 188 17632306665716120252
5104073 3 18410292471768202393
5283173 99 17968925393856501245
6333272 397 18342174479490094922
633830 44 17918279722715378524
69090 78 18271522082486763886
7495541 125 18408044017765474162
81228 2 17549798415203269246

> <PUBCHEM_SHAPE_MULTIPOLES>
332.9
8.96
1.83
0.99
4.24
0.02
-0.06
0.95
0.95
-0.74
0
0.37
-0.06
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
708.261

> <PUBCHEM_SHAPE_VOLUME>
183.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$