2823093
  -OEChem-09192607273D

 30 32  0     0  0  0  0  0  0999 V2000
    5.2925   -0.2435    0.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    1.6055   -0.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373    1.0485    0.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321    0.1013   -0.3802 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -0.6190   -0.6233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859    1.6302    0.5268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987   -0.3110    0.3791 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214   -1.2399   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872    1.1014   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517   -1.1646    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679    1.0751    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941    0.4496   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941   -0.5634   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    0.6796   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426   -1.7649   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    0.6387    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -0.5952    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289   -1.8284   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -1.9053    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791   -1.6482   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3018    0.8378   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    2.1050   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077   -2.1475    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856   -0.8607    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933    1.3987    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070    1.7484    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -1.5487   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304    1.6109    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -2.6913   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848   -2.7543   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2823093

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.56
10 0.28
11 0.28
12 0.69
13 0.12
14 -0.15
15 -0.15
16 0.29
17 0.29
18 -0.15
2 -0.57
27 0.37
28 0.15
29 0.15
3 0.24
30 0.15
4 -0.66
5 -0.55
6 -0.41
7 -0.41
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
002B13B500000001

> <PUBCHEM_MMFF94_ENERGY>
50.7764

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.772

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410853300044805951
11089746 13 17846770824093196200
11128504 68 10519981578176585562
12107183 9 17833547899483189402
12236239 1 18333448754932444347
12251169 10 18409730676981420676
12596602 18 18113337535116302849
12670546 56 18410004455329276910
13167823 11 18335419088618056770
13583140 156 16487244500131443446
13675066 3 17894351064018357556
14004511 7 18408605863838583719
14252887 29 17167856457564342336
14420673 8 18193841436262661282
15196674 1 18411983563400940503
15256400 18 18267870488459329428
15375358 24 17775853410258735583
15375462 189 17822000991840877682
15885798 251 17894630327472247204
1813 80 17022907813699321598
19050596 39 18408601487509482686
20281475 54 17895475933439134374
20432913 95 16949999227430697682
20645477 56 18130792265254041975
20871999 31 8935005858522762383
21065198 48 18409726296515848006
21267235 1 18335993016423600942
212916 134 18060127726404824738
23402539 116 18272363183781979125
23503953 91 18411411822065968306
23557571 272 17060065903454080471
23559900 14 17917725573698209486
300161 21 18411131454948233396
3545911 37 18272938219504293766
42 15 18259423018111905190
4214541 1 18411981364335272452
474 4 17679027247148505108
5104073 3 18409168843682593074
5374978 207 18342175566222322512
573450 72 18411412934051301171
5924683 9 18129935801673595575

> <PUBCHEM_SHAPE_MULTIPOLES>
332.9
11.47
1.72
0.88
3.25
0.18
-0.03
-1.12
-3.65
-0.49
0.04
0.48
-0.03
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.342

> <PUBCHEM_SHAPE_VOLUME>
184.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$