389549
  -OEChem-05052415113D

 32 34  0     0  0  0  0  0  0999 V2000
    0.8106    2.3215    0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3037    0.0321    0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278   -2.4574    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164   -0.0564    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -0.6841   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515    0.7041   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -1.1340    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    1.1637    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -0.0337    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7123   -1.3899   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185    1.4427   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127   -0.0458    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    0.0008   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142   -0.6727   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    0.7328   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066   -0.0239    1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870    0.0227   -1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9439    0.0105    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957    0.0670   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331   -2.4747   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117    2.5264   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530   -0.0720    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954    0.0112   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8584   -1.2093   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8615    1.2681   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403   -2.7524    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -3.1527   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127   -0.0336    2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974    0.0492   -1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8045   -0.8349   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0671    0.0804   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745    0.9836   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
389549

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.28
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
28 0.15
29 0.15
3 -0.9
4 -0.01
5 0.03
6 0.09
7 0.07
8 0.47
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
5 4 5 6 7 8 rings
6 5 6 10 11 14 15 rings
6 9 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0005F1AD00000001

> <PUBCHEM_MMFF94_ENERGY>
70.2217

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.605

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18409731763861386376
11796584 16 16515406248857185306
12107183 9 17266958536788609563
12236239 1 17704072884756218627
13140716 1 18266738168483734362
13533116 47 17489588926865257782
13862211 1 18339642235982915142
14386348 63 17821451257185262923
15375358 24 17894351073003950507
15848702 151 17774451468915240606
16945 1 18411140230267948046
17834072 33 18060415837406272287
18186145 218 18341898502356294918
200 152 18273213093316717513
20279233 1 17822016401872357787
20645477 70 18337388245297968286
21033648 29 18113886182823736549
21267235 1 18342465811295573598
21641784 216 18042704839830111484
221357 26 18335130978196754285
22854114 59 18334016098669051435
23175994 123 18186807980195237789
23184049 59 18411423921067923342
23402539 116 15123505887700526025
23402655 69 18412540990485244701
23557571 272 16805602516996438743
23559900 14 16732987488202318898
26918003 58 18260832604671488192
2871803 45 18334576802655211792
29717793 49 17632298947480560653
335352 9 18411139156705453070
34797466 226 15267063696300682624
34934 24 18338231682917884842
4072396 5 18187632592815364258
42630746 31 18341894078513931086
474 4 17773023379441706088
5104073 3 18410294756527247675
542803 24 17775288261545802577
7495541 125 16950574323324966957
77492 1 17704075087874020459
8272917 22 18270123409729250223
9999458 23 17821730563731107358

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
11.23
1.54
0.99
6.78
0.09
0.12
-0.35
-1.67
-1.73
-0.01
1.16
0
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
835.589

> <PUBCHEM_SHAPE_VOLUME>
201.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$