6028554
  -OEChem-05052407063D

 33 36  0     0  0  0  0  0  0999 V2000
    4.1865   -1.0344   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -2.2293    1.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816    2.4352    0.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758   -1.1273   -0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    0.0994    0.9464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484    0.1170    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203   -1.1127    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837    1.3385    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980    0.1256   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4874   -1.1460    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254    1.3543    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387    0.0880    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   -2.3175    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385    2.5520    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756   -1.0896   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395    1.3493   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -2.3024   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634    2.5537   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860    0.0426    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091    0.8883   -0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    0.2911   -1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549   -0.8761   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488   -0.7757    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855    0.9884    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338   -3.2766    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    3.5052    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742    1.3879   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564   -3.2462   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    3.4949   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    1.8199   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449    0.6649   -2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668   -2.0530   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528   -1.6619   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6028554

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
6
10
5
7
3
11
4
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.28
10 0.54
11 0.54
12 0.48
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.04
2 -0.57
20 -0.15
21 -0.15
22 -0.01
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.45
33 0.15
4 -0.53
5 -0.42
7 0.09
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
5 1 19 20 21 22 rings
6 5 6 7 8 10 11 rings
6 6 7 9 13 15 17 rings
6 6 8 9 14 16 18 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>
5

> <PUBCHEM_CONFORMER_ID>
005BFD0A00000001

> <PUBCHEM_MMFF94_ENERGY>
51.9621

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18334569127195583428
10693767 8 17914032438890656631
10730089 88 18129675105600463278
10756046 5 18265336101510313334
10759866 29 17968653805066051107
10967382 1 17615953844335626897
11458722 379 18410011022434557687
11640471 11 17603880978718208484
12035759 4 18113617897654200924
12173636 292 18265321820733264509
12236239 1 17821721711856102154
12363563 72 16988568961905097876
12553582 1 18409721889953151731
12670546 177 18410300228716489428
12954195 1 18200318714747492957
13140716 1 18120639486763363723
14790565 3 17909838634901067505
15475509 8 18130521751461301077
16752209 62 18409441479643059699
16945 1 18337935858028255089
1813 80 14476696221225992568
18915476 22 16987703762128524048
19591789 44 18410011082943927691
19862831 5 18336268955450944788
20871999 31 18410864273812633364
21634736 98 18264487454500514524
221357 26 18341893021645793847
22182313 1 18195508506169018441
22907989 373 17826831236499966406
2334 1 17832411369690498897
23366157 5 17680984098483408371
23402539 116 18409729530942531884
23557571 272 18201726128333094894
23559900 14 18343581816441713624
25147074 1 18117548540302367947
2748010 2 17977370956847568195
474 4 17167869647113658574
5283173 99 18411700985435585072
9709674 26 18270955872806243112

> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
8.64
2.73
1.2
5.76
0.43
-0.13
-1.52
-4.6
-2.42
0.23
1.15
0.01
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
967.617

> <PUBCHEM_SHAPE_VOLUME>
220.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$