69708593
  -OEChem-04252411553D

 37 39  0     0  0  0  0  0  0999 V2000
   -0.4545    2.5882   -0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -1.8955    1.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577    0.2084    0.1581 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440   -0.1233    0.5335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    0.4269   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903   -0.4039   -1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -0.7693   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -1.1589   -1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    1.3689   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233    0.8217    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    0.9715   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482   -1.1459    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -0.5007   -2.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718    0.4633    1.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037   -0.5551    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376   -0.2903    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    1.8658   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678   -0.6580    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932    0.2363    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882    1.4982   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -2.9484    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383   -1.9061   -2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    1.5716    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9785   -1.9045   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203   -0.9746   -3.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -1.1016   -2.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691    0.4891   -3.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960    0.9100    2.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6262   -0.8269    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508   -0.9955    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412    2.8510   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779    2.2038   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810    0.5333    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4729   -1.0291    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714   -3.8621    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515   -2.7206   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063   -3.1164   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  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 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 32  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69708593

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
33
25
40
35
38
16
36
22
32
26
18
30
41
37
19
39
20
28
27
11
21
17
31
15
24
3
23
5
29
34
4
12
6
14
13
1
10
9
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.18
11 0.09
12 -0.11
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.1
2 -0.36
20 -0.15
21 0.28
22 0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 0.33
30 0.15
31 0.15
32 0.15
33 0.4
34 0.4
4 -0.9
5 -0.24
6 -0.18
7 -0.2
8 -0.15
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
0427AB3100000007

> <PUBCHEM_MMFF94_ENERGY>
79.8905

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.696

> <PUBCHEM_SHAPE_FINGERPRINT>
11725454 13 13901912172230054909
12107183 9 17908996400303107817
12236239 1 18202003273993391993
12251169 10 17989490740276550545
12363563 72 15430038776903929477
12553582 1 18410845569303769308
12596602 18 17988362688511939467
12633257 1 18333730247253048514
12839892 36 17346322643803031679
12892183 10 18273218607727645881
13533116 47 18411140268748944667
13544653 18 17821731628381745683
13583140 156 18338234972668018537
14386348 63 16805322214719788411
15375462 189 18343298188937411984
1813 80 18334588935911807180
200 152 18114173151232085848
20645477 70 18187630414766031831
20871999 31 14273726374595767191
212916 134 15984823714217770351
2255824 54 18264771150344842204
231179 274 12895358798042563016
23382010 3 8285906944235075389
23557571 272 16009019584014559196
23559900 14 15213561400336887480
23598288 3 18197770003839581344
23598291 2 17987231321048652700
3737641 26 18267870489166769674
4072396 5 17775291543554898929
474 4 17836359719951718264
5352402 22 18040442104775787155
57724786 102 12535346865322436418
7097593 13 18272370858266161387
77492 1 18130223869145153669
84936 31 17098353174544803157
90316 7 18201443558382953657
9862522 239 17703230616338038813

> <PUBCHEM_SHAPE_MULTIPOLES>
410.47
9.19
2.12
1.78
1.02
0.44
0.73
2.08
-4.61
1.76
-0.05
-1.33
0.47
-1.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
903.125

> <PUBCHEM_SHAPE_VOLUME>
222.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$