59200756
  -OEChem-05012417283D

 39 41  0     0  0  0  0  0  0999 V2000
   -1.4687   -0.2336    0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582   -2.5091    0.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090   -0.8142   -0.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    2.4944    0.4128 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212    0.1083    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537    1.2684    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251   -0.1389    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -1.2773    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -1.1559    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848    1.1178    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    0.2593   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455   -0.8069   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -0.1818   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    1.5214   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    2.5969    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349   -0.7474    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523    0.9650   -1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9031   -0.1662    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202    1.5463   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1456    0.9807   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -3.6241    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919   -1.2030   -1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -2.0170   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294    1.9987    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -1.8872   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -0.6582   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382    1.6646   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367    3.6074    0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4579   -1.6395    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607    1.4161   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7014   -0.6062    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3090    2.4396   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1328    1.4334   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861   -4.5206    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562   -3.7453    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -3.5726   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -1.4084   -2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5278   -0.4224   -2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5932   -2.1161   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59200756

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 -0.15
11 0.08
12 0.42
13 -0.14
14 -0.15
15 0.16
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.28
23 0.15
24 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.62
6 0.31
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 13 16 17 18 19 20 rings
6 4 5 6 11 14 15 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
038754F400000003

> <PUBCHEM_MMFF94_ENERGY>
93.3595

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.559

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834393424073758946
10693767 8 17987234435148440774
11497681 19 18200590432550804079
11595378 159 15791997944981515021
12236239 1 17489592259970395329
12403259 415 18333735740600167569
12730499 353 18335144180836258923
12769317 202 18339349808385535969
12788726 201 17274261622460121585
12892183 10 11458415838915260550
13402501 40 18333447647147828381
13540713 4 18125171678394393482
13544653 18 10159706823559169523
14528608 73 18410568505305964095
14848160 23 10447932771805652181
15081414 286 18340492265249639840
15183329 4 18202570557368523829
15196674 1 18339078293358733403
1601671 61 18187080641788027412
17844677 252 18408890637651150285
18186145 218 18412539942017300251
20612939 158 18342744021933654480
20645477 70 18273220802587919486
21033648 29 18337103591797604056
21279426 13 18337953368351581444
21307412 95 17986980512887905694
21709351 56 18412257359471894479
221357 26 18341891870726940445
22289505 5 18339356366494752308
22393880 68 18411695500187257311
23402655 69 18272367611276244805
23557571 272 17240483559875859447
23559900 14 18202285853362071866
29717793 49 17561369452235704076
3060560 45 18412824673043756862
335352 9 18410855473851963894
3545911 37 18333731300247555165
38695281 34 18272931618018929415
495365 180 17488455451068459512
5104073 3 18040996194897356177
59755656 215 18335422327018051791
633830 44 18340195379802936855
8272917 22 18341049627481646919
9996256 80 18339922727359166175
9999458 23 18408885144255882886

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
13.39
2.75
0.95
13.01
1.24
-0.27
-4.53
-3.05
-2.56
0.11
-0.08
0.02
1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
938.267

> <PUBCHEM_SHAPE_VOLUME>
233.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$