5479847
  -OEChem-05092405523D

 28 28  0     0  0  0  0  0  0999 V2000
   -5.3339   -0.8858   -0.3926 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968    0.4984    1.2603 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9851    1.2242   -0.7865 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683    1.5337   -0.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178    2.1091    0.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -0.6877   -0.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920   -2.5680    0.4565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762   -0.4695   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1325   -0.0382    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464   -1.4848   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846    0.7614    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -1.2690   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626    0.9770    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6057    0.1927    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685    0.2107   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733   -0.1143    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    0.9434   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    0.5356   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684   -1.4688    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629   -2.4481   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569    1.5618    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858   -2.0717   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    1.9346    0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818   -1.6678   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091   -0.1509   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359    1.4237   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739    0.0712    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170    1.5085   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7 19  3  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5479847

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
20
26
27
9
3
4
17
24
31
13
25
1
32
30
14
28
19
29
22
5
16
7
15
8
18
23
12
10
11
21
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 1.16
15 0.18
16 0.08
17 0.49
18 0.06
19 0.49
2 -0.34
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
28 0.45
3 -0.34
4 -0.53
5 -0.57
6 -0.6
7 -0.56
8 0.1
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 donor
1 5 acceptor
1 6 cation
1 6 donor
1 7 acceptor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
8

> <PUBCHEM_CONFORMER_ID>
00539DA700000002

> <PUBCHEM_MMFF94_ENERGY>
49.2791

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.482

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 18060138734732753219
11089746 13 17846211194292017000
12107183 9 17764311639434123546
12236239 1 18272653450224363406
12788726 201 17632304432080016616
13167823 11 18412823573078532702
13533116 47 18409165476681894842
13675066 3 17967817149858117495
13760787 19 18342737451092724998
13760787 5 18341608196752828255
15196674 1 18410854343726808727
15242433 33 18411138043586489886
15442244 35 18267867190567965856
17834072 33 18412823607617417830
17844677 252 18334861576082643669
200 152 18272930522928141461
20645477 56 18113896082722788677
20645477 70 18410855417769871846
21267235 1 18411990126606951278
220451 1 18412270536178409039
23402539 116 17847059986950740005
23402655 69 18341894112778379612
23559900 14 17989207075277839248
300161 21 18341324557086181118
3004659 81 18409166572325647502
34934 24 18341326790659072646
3545911 37 18408888459928196726
4214541 1 18412262852223278325
474 4 18041283274479437116
5104073 3 18411700993329045355
522135 26 18408322168854397842
5374978 207 18343577434989386090
542803 24 17703793621476805264
59755656 215 18334860498583903278
77779 3 18409729568869503419
8272917 22 18411703167131213598
90127 26 17895196562896145761
9971528 1 17894914014409590148

> <PUBCHEM_SHAPE_MULTIPOLES>
347.49
12.9
1.81
0.75
1.23
0.48
0.04
-1.72
-0.24
-1.77
0.09
0.31
-0.03
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
729.603

> <PUBCHEM_SHAPE_VOLUME>
194.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$