579429
  -OEChem-04232423503D

 34 36  0     0  0  0  0  0  0999 V2000
    1.7875    1.9509    0.2753 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7117    0.8329   -0.2801 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809   -1.5903    0.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.5472   -0.0339 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104   -2.9882   -0.6755 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633   -0.3889    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7718    1.0769   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907   -1.0543   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.9165    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -0.1743   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003    1.1796    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -0.5737   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    0.4824   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -1.9073   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -0.4735    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   -0.1288    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845   -0.7537    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080    0.8136   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0322   -0.4273    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556    1.1403   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4177    0.5199   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6574   -0.4306    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426   -0.9491   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052    1.1158   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7100    1.5108    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400   -2.0127    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249   -1.2675   -1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747    2.8793   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235    2.1217    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    1.4950   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   -1.4899    1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    1.2961   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7816   -0.9093    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7573    1.8725   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 14  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
579429

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
5
2
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.08
10 -0.18
11 -0.14
12 0.02
13 0.1
14 0.54
15 0.54
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 0.19
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.49
5 -0.56
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 donor
1 5 acceptor
5 1 10 11 12 13 rings
6 16 17 18 19 20 21 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0008D76500000003

> <PUBCHEM_MMFF94_ENERGY>
45.8234

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18114740551167570336
10411042 1 17836650717467133574
10906281 52 18265636353941409448
11471102 20 18342176665396346528
11578080 2 16986016076499536698
12011746 2 18341621417068204436
12236239 1 16988846064019239903
12403259 415 18260542320722563348
12730499 353 18410017619815833651
12838862 33 18342160190846259152
13402501 40 18334011687970117405
13533116 47 17274827913819022598
13631057 29 17773866688086646471
14341114 176 18260834808000578553
15196674 1 18411138082067128674
15375358 24 18335423465189620931
15788980 27 18411135852788977148
1813 80 12396572984490783042
19489759 90 17095522903145384473
200 152 17918273134583556513
20645477 56 18186801370904713605
20645477 70 18271526403392727366
21033648 29 18337098059837593664
21054139 6 17917136299758972967
21236236 1 18270116954314711823
21267235 1 18411989027585635086
21279426 13 18264768749230906844
21709351 56 18338793515594325103
221357 26 18342172246018008373
23402539 116 18187079585521354727
23557571 272 17386288688411847741
23559900 14 18409445916323508785
29717793 49 17275110505080970492
3004659 81 18040716931881588754
335352 9 18413390943607908150
351380 180 18335420183750184705
3545911 37 18335139787142568173
38695281 34 18201719543937889903
4072396 5 18410283688992676178
4073 2 17967820486842232130
42630746 31 18202285780036722910
4325135 7 18272367616489188247
5104073 3 18408887368684809547
542803 24 17132119043515970113
59755656 215 18334859381185433495
8272917 22 18272654506454171647
9999458 23 18186521025557279454

> <PUBCHEM_SHAPE_MULTIPOLES>
412.91
14.26
2.03
0.84
7.18
0.76
0.01
-4.36
0.11
-1.57
-0.22
0.54
0.04
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.316

> <PUBCHEM_SHAPE_VOLUME>
228.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$