59273337
  -OEChem-04232411423D

 29 30  0     1  0  0  0  0  0999 V2000
    1.3521   -0.3896    0.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142    0.2316   -1.9334 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    2.0071    0.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286   -2.6831    0.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    2.3355    0.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781    0.2716    0.2470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315    0.6386    0.2087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553   -1.4999   -0.2556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785   -1.1074   -0.2870 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    1.1015   -0.8679 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7343    0.8794   -0.5111 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6904   -0.3217    0.4348 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5823    0.6880    0.4197 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9842   -1.6458   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    1.1509    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   -1.0370   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075   -0.6196   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    2.1293   -1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856    0.7231   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233    1.5106    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -0.1976    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822   -1.6383   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -1.8727   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    0.4948   -2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    1.8231    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010   -1.7028   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241   -3.5156    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7387   -2.0793   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3912   -0.5089   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59273337

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.58
14 0.28
15 0.84
16 0.45
17 0.71
2 -0.68
24 0.4
25 0.4
26 0.06
27 0.4
28 0.4
29 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.42
7 -0.66
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 donor
1 9 donor
5 1 10 11 12 13 rings
6 6 7 8 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0388707900000001

> <PUBCHEM_MMFF94_ENERGY>
50.2366

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.951

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 17967809436049362015
11769659 78 18338231566099459402
12932764 1 18339942440641856864
13571099 22 18333728022623025519
13581323 91 18272368663527167717
14144814 61 18410858771690456385
15375462 6 18413108389676754820
15442244 35 18266459806661928864
15536298 74 18412262831165277186
16945 1 18263376947824960952
17804303 29 18199470965449493682
18186145 218 17458059357333749579
19422 9 18411140208102158275
20559304 39 18411980277982924760
20645477 70 18411980269251020239
21501502 16 18342745078479687568
22445834 79 18336548218287441546
2255824 54 18186807976353697610
23402539 116 18130783495089274237
23463225 33 18411700941657464171
23559900 14 18343012264543264288
23598291 2 18264501606491361020
3312278 4 18265055923539515819
34934 24 18128250288780828581
474 4 17825111664660175508
6992083 37 18049170964316834888
7364860 26 18412825802693651360
74978 22 18338798892745920032
8030462 33 18262533562155478460
9709674 26 18411986861973097770

> <PUBCHEM_SHAPE_MULTIPOLES>
300.58
6.47
2.15
0.97
3.5
0.3
-0.31
1.89
0
-1.06
0.36
-0.38
-0.08
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.41

> <PUBCHEM_SHAPE_VOLUME>
167.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$