68354475
  -OEChem-04192420113D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.1717   -1.6441    0.9628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141    0.0272    1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.1973   -1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -4.0292   -0.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079    1.8494    2.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880    1.3020   -0.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180    2.0779   -2.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5165   -0.0395    0.7016 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824    1.1211    0.9497 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -0.8056   -0.4028 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871    0.3622   -0.1385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -0.4636    0.0650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7974    0.3801   -0.0877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5005   -1.8433    0.4383 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1209   -0.2408    0.9536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3957   -2.7928   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    1.0263    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -0.9081   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    0.9076    0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    1.1245   -2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261    1.3363    2.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672    0.8070   -3.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505    0.2479    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573   -0.5277   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397    1.4433    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -2.3132    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    0.1443    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -2.4092   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789   -2.9703   -1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -1.7254   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -4.6186   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9792    0.4676    2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3194    2.0414    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283    1.8349    2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -0.1762   -3.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    1.5550   -4.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    0.8340   -3.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486   -0.3032   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    1.1151    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5 17  2  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  2  0  0  0  0
 10 18  2  0  0  0  0
 10 23  1  0  0  0  0
 11 23  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68354475

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 -0.66
11 -0.85
12 0.28
13 0.28
14 0.28
15 0.58
16 0.28
17 0.84
18 0.45
19 0.66
2 -0.43
20 0.66
21 0.06
22 0.06
23 0.71
3 -0.43
30 0.06
31 0.4
38 0.4
39 0.4
4 -0.68
5 -0.57
6 -0.57
7 -0.57
8 -0.42
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 11 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
5 1 12 13 14 15 rings
6 8 9 10 17 18 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
041301AB00000001

> <PUBCHEM_MMFF94_ENERGY>
56.6598

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.799

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18409733928398400576
10756046 70 17677913394619250159
11578080 2 16336726937793875921
12403814 3 17821723935995046258
12500047 106 18343302599795004426
12592029 89 15913337879116313557
12633257 1 18410845573614593784
12969540 114 18263061276603398765
13583140 156 16987432221289440346
14181834 199 16455143416202456198
14955137 171 17459495340720317157
15375462 189 14923952275037345057
16945 1 17748820800525452027
17349148 13 11600007673822834360
19784866 170 17240765021667162921
20645476 183 16343695547521574005
20723712 36 17969523570699010993
21033648 29 18335133168672448825
22112679 90 17751368488888613447
23419403 2 17615134287034485167
23559900 14 18131637786176470042
23598288 3 16444164461854748400
238 59 17687425046072024463
25 1 18131071493746735194
2748010 2 17607224477355818782
298252 57 15985100778305155523
633830 44 17774448161832458065
68419 9 17684955865368846975
6992083 37 18188213225012148711
81228 2 17972302177941892595
9925002 15 17972328570869081615
9999458 23 18200605674645295563

> <PUBCHEM_SHAPE_MULTIPOLES>
412.32
7.39
2.56
2.44
3.85
2.99
2.82
-3.63
-3.44
-1.56
-0.08
-0.94
-1.57
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
862.889

> <PUBCHEM_SHAPE_VOLUME>
231.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$