44887548
  -OEChem-04272400153D

 33 35  0     0  0  0  0  0  0999 V2000
    3.2682    0.5546   -2.0481 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0101   -1.8950   -0.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    0.1460    0.1373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -1.4953   -0.2250 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241   -0.9297   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981   -0.0257    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487    0.8487    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252   -0.4553   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623    1.0440    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364   -0.4370    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -1.2643   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503    1.9111    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025   -0.6487   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    0.2894   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -0.7077    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9228    1.6890    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3992    0.4074    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499    0.7454   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536   -0.2517    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    0.4748    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389   -1.7290    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166   -1.3758   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    1.0831    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599    2.0372    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -2.1577   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880    2.9184    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -1.2705    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162    2.5126    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4720    0.2409    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7193    1.3111   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039   -0.4619    2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9770    0.8301    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9815   -1.8481   -0.3564 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 33  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44887548

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
21
34
15
27
49
48
18
45
37
51
19
8
50
47
4
9
36
46
40
32
22
44
35
16
24
6
41
17
28
12
2
31
10
26
20
30
42
7
25
11
3
33
39
5
38
13
29
43
23
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
10 -0.14
11 0.16
12 -0.15
13 0.08
14 0.19
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.87
30 0.15
31 0.15
32 0.15
33 0.45
4 -0.62
5 0.51
6 0.1
8 0.31
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 cation
1 3 donor
1 4 acceptor
6 10 14 15 18 19 20 rings
6 4 6 7 8 9 11 rings
6 7 8 12 13 16 17 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>
14

> <PUBCHEM_CONFORMER_ID>
02ACEDFC00000001

> <PUBCHEM_MMFF94_ENERGY>
63.1639

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17909262826348402759
10595046 47 18334294283906483256
10688039 33 15647050443904426980
10912923 1 18113617884895789138
11315181 36 18260546748880947873
12107183 9 17540806201284421680
12166972 35 18260550013837269260
12236239 1 18186518808826640386
12390115 104 17773890696890339057
12596602 18 17530967985940090889
12616971 3 17603590716090775413
12730499 353 16487258781456566582
12916748 109 18272093772782924689
12969540 114 16773787074268012045
13533116 47 17530958052366355626
13914758 101 16588293961526337645
14386348 63 17203613696316868910
14528608 73 18335707173765707396
14573314 32 17132120108478000872
15196674 1 18341613672446091263
17844677 252 15338841953775357840
19489759 90 18413106156399009227
200 152 16805317790760996391
20511986 3 18114729517021481550
20645477 56 17418086628895406095
20645477 70 15626233373207541812
21033648 29 16414904275696288362
21033650 10 18194709002433814460
21065198 48 18260825978043579938
2297311 6 17917438630880198177
23175994 123 16487254383220021761
23402539 116 18411131442189841263
23557571 272 17988934374470993020
23559900 14 18058744498270242430
26918003 58 15863792794257784384
300161 21 18333728000821141288
3004659 81 18339645530301855082
335352 9 18341889715655028309
345986 75 17096627852408109392
34797466 226 17703516583549737468
3545911 37 18272371949715232310
4214541 1 18412262830917409329
474 4 17386013900941939404
5104073 3 18270685255454343771
542803 24 18187083953566248784
573450 72 18335134284777759307
67856867 119 18189335826289532884

> <PUBCHEM_SHAPE_MULTIPOLES>
388.49
15.1
1.53
1.05
6.06
0
0.14
-2.05
-1.15
-2.2
-0.01
1.69
-0.08
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.235

> <PUBCHEM_SHAPE_VOLUME>
208.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$