65434366
  -OEChem-04262405083D

 38 39  0     0  0  0  0  0  0999 V2000
   -0.7642   -0.7075   -2.6563 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170    1.3272    1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985    2.3728   -1.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055    1.1965   -0.4889 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -1.1213   -1.9322 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -0.0208    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    2.2316   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490    1.3783   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    0.3303   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -1.1396   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -0.0607    1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    3.2302    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    0.3388    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -0.6892   -1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073   -2.2984    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289   -1.2195    2.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -2.3384    1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -0.6723    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506   -1.7003   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -1.6916   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780    1.2537    2.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778    1.7489   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197    2.7533   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204    0.8033    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346    4.0182    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617    2.7511    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    3.7002    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -3.1774   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892   -1.2507    3.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501   -3.2407    2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -0.7326    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201   -2.4940   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -2.4795    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -1.9412   -2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -0.2884   -2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941    2.1160    3.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302    0.3584    3.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    1.3431    2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65434366

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.1
11 -0.15
13 0.08
14 0.19
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
24 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.4
35 0.4
4 -0.48
5 -0.9
6 0.12
7 0.3
8 0.54
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 5 cation
1 5 donor
6 6 10 11 15 16 17 rings
6 9 13 14 18 19 20 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>
1

> <PUBCHEM_CONFORMER_ID>
03E672FE00000001

> <PUBCHEM_MMFF94_ENERGY>
99.1554

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17415872173943782780
11578080 2 17552872542931594925
12423570 1 11979067296495258900
128993 33 13037759954522514362
13083527 12 17900784379756842666
13299463 15 15502669147690989082
13583140 156 18044124387040864833
14787075 74 16975337760740123665
14817 1 13625763436013078673
15207287 21 16156496129697992017
15209289 33 18267318705948794668
15664445 248 12542424417644020451
15852999 172 15431414300278549177
15881359 60 18055609769070613815
16945 1 17770810053570037292
17492 54 12907523914735661723
18981168 100 16486965224125000232
20511035 2 16915954962953031189
21330990 113 14158421972880542757
21731516 1 18115027394209640682
23419403 2 15364383626585246080
23557571 272 15791999138976829851
23598288 3 17392772362467882554
23728640 28 16964041944938171835
3797600 57 17763457722421123055
4340502 62 17901388119516210811
5845 1 18046889507980460112
81228 2 17399480483098990664

> <PUBCHEM_SHAPE_MULTIPOLES>
403.2
4.39
2.99
2.4
1.45
1.11
-0.58
-1.17
-0.99
-2.27
-0.17
0.73
-0.11
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.957

> <PUBCHEM_SHAPE_VOLUME>
225

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$