57469576
  -OEChem-04232404193D

 33 35  0     0  0  0  0  0  0999 V2000
   -5.6698    0.4953   -0.0778 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -2.6675   -1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108    1.6791   -0.3580 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -4.0893    0.4064 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -0.3832    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985    0.5797    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    0.1507    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616    1.4453   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731   -1.7325    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423    0.5571    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090   -0.3449    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528    2.2723   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    0.4714    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322    1.7594   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -0.3927   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705    1.4857    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823   -2.8522   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027   -0.4137   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648    1.4648    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309    0.5151   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    2.5401   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631   -1.7822    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030   -1.9567    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5652   -1.3468    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155    3.2754   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146    0.0944    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    2.3762   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593   -1.1207   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692    2.2316    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218   -1.1520   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323    2.1873    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871   -4.2188    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -4.9187   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57469576

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
10 0.05
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.57
18 -0.15
19 -0.15
2 -0.57
20 0.19
21 0.27
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.03
30 0.15
31 0.15
32 0.37
33 0.37
4 -0.8
5 -0.18
6 -0.2
8 -0.15
9 0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
5 3 5 6 7 8 rings
6 10 15 16 18 19 20 rings
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
036CEA8800000001

> <PUBCHEM_MMFF94_ENERGY>
43.0684

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.613

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18409724063100991261
10411042 1 17616530653648424283
10616163 171 18340767134898555895
12236239 1 18343300375234196305
12553582 1 17546447778415000007
12592029 89 18410012108966487746
12788726 201 17686331375853569546
13140716 1 18337385045193456872
13583140 156 16950840426914483960
13836976 161 18334295378870040301
138480 1 17833831569035914875
14178342 30 17979905026339179056
14790565 3 18410299124546605109
15279307 12 18272646831817176903
15309172 13 18334857242339296664
17138139 8 17770185540183663047
18186145 218 18409446994740069220
18915476 22 18116979015038697367
19784866 9 18341892961516290777
200 152 18412257351024683069
20157964 124 18265045839795399805
204376 136 18334860549347907689
20602899 9 17631748169902565798
20645477 70 18261669281802436129
20739085 24 18188220801313846996
21033650 10 17558864795446021392
21054139 6 18270667775443649567
21267235 1 18411707577524335321
21421861 104 18120940499203483913
21524375 3 18334011726624504760
22182313 1 18194148363004194634
2255824 54 18267587905539857495
23184049 59 18187082871250730188
23402539 116 18272364330169293684
23419403 2 12985804542538209492
23559900 14 18123743163106530049
25147074 1 17752758302669290424
298252 57 18337672013850181098
3060560 45 18408040702198395348
3091708 16 9119506108391639658
335352 9 18408322199193241974
352729 6 18267033927857032978
42630746 31 18412826854486008631
4280585 95 17695915427770928270
4340502 62 18187372026103447163
465052 167 17894632530732129714
474 4 18408887325777372737
474229 33 18336549438274587459
6138700 20 18267591196270907014
633830 44 18343588434084366996
69090 78 18335415824685459368
7364860 26 18270401559910539799
81228 2 17468749045248670522
81539 233 18335981991115743895
8272917 22 18338800005432392245
9999458 23 16081090394141772568

> <PUBCHEM_SHAPE_MULTIPOLES>
388.49
8.51
3.12
0.88
4.72
3.84
-0.02
-5.12
-0.3
-1.5
-0.06
0.15
0.14
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
862.366

> <PUBCHEM_SHAPE_VOLUME>
208.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$