5332280
  -OEChem-04262414533D

 31 33  0     0  0  0  0  0  0999 V2000
    1.5885   -2.3247    0.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839    2.3206    0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0312   -0.0066    2.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4117    0.0038   -0.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -0.0027    0.3466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396   -0.0043    0.5345 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -0.6968    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    0.6971    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313   -1.1595    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    1.1561    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4706   -1.4242   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4677    1.4278   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -0.7018   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546    0.7087   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102   -0.0003   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450    0.0002   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -0.0036    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181    0.0049   -1.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740   -0.0027    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568    0.0059   -1.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1853    0.0021   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734   -2.5077   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.5113   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -0.0071    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988    0.0028   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949   -1.2332   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5924    1.2426   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -0.0074    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    0.0076   -2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418    0.0095   -2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680   -0.0096    2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 19  1  0  0  0  0
  3 31  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5332280

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
9
12
14
8
4
6
10
16
15
3
5
2
7
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.54
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.05
17 -0.15
18 -0.15
19 0.09
2 -0.57
20 -0.14
21 0.54
22 0.15
23 0.15
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
4 -0.57
5 -0.1
6 -0.52
7 0.09
8 0.09
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 6 donor
5 5 7 8 9 10 rings
6 16 17 18 19 20 21 rings
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
12

> <PUBCHEM_CONFORMER_ID>
00515D3800000001

> <PUBCHEM_MMFF94_ENERGY>
57.6266

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17458623480072069200
10366900 7 17822002112822131945
10912923 1 17704352186257970434
11287383 113 17240205447584299460
11315181 36 16917347056575027819
11471102 20 18410008845228952040
12107183 9 17125660310351185251
12236239 1 17704356562882386208
12730499 353 18113337500883411450
13590594 115 18202287987175835512
13760787 5 18343301470344978580
14386348 63 17676206862336241715
15183329 4 17632861923219597068
15788980 27 18343861104261881053
17834072 33 17775563156358315669
17844677 252 18334296448491392669
19489759 90 15285357319197254797
200 152 18272366460441183449
20612939 158 18341331179820672252
20645477 70 18336824200228132646
21033648 144 18200299052144852964
21033648 29 18114164355281807045
21033650 10 16198776621004564232
21267235 1 18341900654240554654
21623969 137 18334300867843869995
21641784 216 18188225203972006300
21792961 116 17967817103447134950
221357 26 18408878525358189701
2297311 6 16877665647790438877
23402539 116 16271927103535350257
23536379 177 16415482644956873886
23557571 272 16805321042061978015
23559900 14 16588025744976656053
29717793 49 17632579340373419620
335352 9 18410859876625881142
34797466 226 16732994110809690038
3545911 37 17967249797389241975
4340502 62 16660357091908972642
542803 24 17632579348746907115
602551 16 16226337009383235355
7495541 125 16950569908504781596

> <PUBCHEM_SHAPE_MULTIPOLES>
398.73
14.87
1.44
1.19
6.06
0
-0.01
-0.01
-0.86
-2.24
0.12
2.23
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
885.581

> <PUBCHEM_SHAPE_VOLUME>
212.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$