54737228
  -OEChem-04232416113D

 31 33  0     0  0  0  0  0  0999 V2000
   -1.5492    2.2823    0.0350 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    2.1712    1.1220 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093    1.1677    1.0338 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -0.0494   -2.0969 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271    2.0394   -0.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099   -2.6076    0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -1.4242    0.5116 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -1.7055    1.9337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168   -0.2070    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    0.9063   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    0.0599    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634    1.3852    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138    1.9648   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    0.8706   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176    0.5922   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363   -0.3051   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8844   -1.5488    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    0.2655    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442   -0.3539   -1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123   -1.0076    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048   -1.6269   -1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910   -0.9152    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387   -1.9537   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163    2.7116   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    2.1980   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -2.2326    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5542   -0.4020   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948   -1.2619    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -2.3636   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746   -2.9450   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3337    1.8507   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 26  1  0  0  0  0
  8 22  3  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  2  0  0  0  0
 20 28  1  0  0  0  0
 21 23  1  0  0  0  0
 21 29  1  0  0  0  0
 23 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54737228

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
30
34
20
3
6
25
39
31
26
38
16
21
27
11
29
28
23
24
19
15
33
12
7
36
8
2
10
37
14
17
9
4
22
5
32
35
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 -0.01
11 0.02
12 0.1
13 0.37
14 0.12
15 -0.14
16 -0.14
17 0.62
18 0.19
19 0.19
2 -0.29
20 -0.15
21 -0.15
22 0.54
23 -0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.15
31 0.45
4 -0.19
5 -0.53
6 -0.57
7 -0.49
8 -0.56
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 donor
1 6 acceptor
1 7 donor
1 8 acceptor
5 1 9 10 11 12 rings
6 15 18 19 20 21 23 rings
6 7 9 10 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0343394C00000001

> <PUBCHEM_MMFF94_ENERGY>
41.9932

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.592

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18116157851356580498
11370993 70 18342457006507518430
12011746 2 18341057350634328292
12035759 4 18262799541059023041
12363563 72 18200609024450696108
13224815 77 16702310018153534796
13544653 18 17060623256743198886
14251757 17 18411979152632960617
14790565 3 17835804089192223113
14848160 33 17988931067198358710
15788980 27 18113621179172621779
16752209 62 15068607293051634326
17349148 13 17095525093093305075
17492 89 18412831269945147254
17834072 14 18343021069004609948
192875 21 17748835115593356190
19862831 5 18259990340257598883
200 152 17489306352197337100
22393880 68 18260820480279627983
23402539 116 18333725832158250852
23557571 272 18410853282780222657
23559900 14 18341331098416325020
3323516 105 18340208591338500027
474 4 16298672698353674011
5104073 3 18130791135387525970
5283173 99 18338794499021191877
57724786 102 14346377653078168918
633830 44 16298398941253852693
7399639 24 17695055992040482913
9709674 26 18336272335257865010

> <PUBCHEM_SHAPE_MULTIPOLES>
444.78
9.48
2.59
1.44
2.39
0.12
-0.02
-3.01
1.9
0.66
-0.14
-0.68
-0.27
1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
952.34

> <PUBCHEM_SHAPE_VOLUME>
248.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$