68350201
  -OEChem-04182423393D

 38 39  0     0  0  0  0  0  0999 V2000
    3.7544    0.9840    0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    0.0155    2.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    2.3236   -1.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426    0.8223    0.2550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    0.3883   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -0.5178    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    1.9277    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    1.7126   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    0.8835    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946    0.8782   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226   -0.4953   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091   -0.9340    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547   -1.0593    2.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901    0.4620   -1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473   -0.4440   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    3.3608    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -0.7721   -1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -1.5237    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980   -2.0775   -1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -2.8291    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615   -3.1059   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    0.4479    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558    1.5781   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360   -1.6394    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -1.7443    2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -1.6092    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881    0.8421   -2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559   -0.7681   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747    3.8329    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    3.4793    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    3.9164   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142    0.0118   -2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -1.3247    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101   -2.2936   -2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -3.6296    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -4.1223   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309    1.9095    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812   -0.3695    3.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 37  1  0  0  0  0
  2 13  1  0  0  0  0
  2 38  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  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
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68350201

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.53
10 -0.15
11 0.03
12 -0.15
13 0.42
14 -0.15
15 -0.15
16 0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 0.37
23 0.15
24 0.15
27 0.15
28 0.15
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.45
38 0.4
4 -0.55
5 0.12
6 -0.14
7 -0.12
8 0.62
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 16 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 donor
6 11 17 18 19 20 21 rings
6 5 6 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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0412F0F900000001

> <PUBCHEM_MMFF94_ENERGY>
66.5267

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18186807971616164524
11370993 70 18126555949936451721
11582403 64 16602302946033835557
12363563 72 18194403281913206206
12553582 1 18052271604160542086
12788726 201 17545613253283602612
14115302 16 15864068797319455593
14251757 17 18189884324057564445
14787075 74 15979434109802332948
15207287 21 18115290246455919880
15375358 24 18187640336251144793
15635459 17 18408044004849222527
15664445 248 14712604300834359123
16945 1 18272097127352985732
17138139 8 16767569546793514735
19049666 15 18187922837988900277
20397935 3 16588884505995944859
20600515 1 16805595980024838548
20645477 70 18341040900292549341
21731516 1 17983875379685187182
23184049 29 17977097960094244406
23419403 2 16376017822551187154
23559900 14 17895183360493543470
238 59 18339923821863345335
2748010 2 18044666527123297152
3060560 45 18341327894407730164
35225 105 17050499245795691380
3797600 57 17202193208729681079
495365 180 18197476614702966257
5262128 65 18268712718772235283
576247 118 17836121929155173734
81228 2 17689721861554288176
8272917 22 18272091612725721693
9709674 26 18334852814517996023

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
6.21
3.23
1.86
5.17
0.24
-0.63
-0.83
0.44
-3.59
0.44
0.77
-0.43
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.782

> <PUBCHEM_SHAPE_VOLUME>
226.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$