5482517
  -OEChem-05102422313D

 32 33  0     0  0  0  0  0  0999 V2000
   -2.6779    1.4810   -1.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151    2.2730    1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0102    0.2298    0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9036   -0.7638   -0.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -0.0584   -0.4952 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190   -0.3815   -0.4938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985   -0.4849    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    0.1452   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    0.6694   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077    1.0875    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809   -0.7559    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201    0.4049   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930   -1.3742    0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -1.1227   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8823    0.9154   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183    0.8000    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129   -1.1535    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016   -1.4365   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8032    0.0151    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082   -0.4900   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2941   -1.6229    0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.3228    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781   -2.2332    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119   -1.8520   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.7611   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498   -1.2706   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3197    1.7662   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9536    1.4898    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8801   -1.8127    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547   -2.3781   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834    2.2023   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    2.5984    0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 31  1  0  0  0  0
  2 10  1  0  0  0  0
  2 32  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 21  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 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5482517

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
34
37
5
38
6
40
7
36
3
2
35
33
4
43
53
42
51
52
8
54
44
17
12
18
50
41
14
13
15
32
46
28
20
27
19
49
47
16
48
9
45
21
30
31
11
10
24
25
26
29
23
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.53
10 0.08
11 -0.05
12 -0.05
13 -0.15
14 -0.15
15 -0.14
16 -0.14
17 -0.14
18 -0.14
19 0.54
2 -0.53
20 0.54
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.45
4 -0.57
5 -0.5
6 -0.5
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
78

> <PUBCHEM_CONFORMER_ID>
0053A81500000001

> <PUBCHEM_MMFF94_ENERGY>
55.4521

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.207

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18337100264062801104
11045977 3 18409167748618925883
11059845 2 16449491488929895592
11089746 13 15769772472772024282
11315181 36 17603591833214795477
11524674 6 18060420227027224031
11545043 162 18260830409985443352
12236239 1 16056876935688704380
12403259 415 18335130990601406717
12616971 3 17417806274979311828
13167372 99 17704079451803763633
13288520 33 17821731641836372855
13402501 40 18408604755573510454
13533116 47 16343427207188227582
1420 363 18334014990630812111
14341114 176 18409169930425674512
14933364 13 18408324397430754036
15348495 7 18338238283591789115
15475509 35 17532070758534618058
17844677 252 18410862061530306217
18927931 339 17894634773254028147
19433438 28 18334855026051736884
19489759 90 17894912927967428179
20645477 70 18131354068741761710
21033648 29 18270384049329270545
21267235 1 17603875524716390731
21623969 137 18130793351738824054
2297311 6 18040721350806837525
23035841 295 17385443215298795931
23402539 116 18187362164732142791
23559900 14 18333730238567745841
239999 70 18407761439520439858
29717793 49 16200156495713583404
300161 21 13686302352753952453
351380 3 15357694201693764083
3545911 37 18259984860069324099
4073 2 18187651357380274642
4214541 1 18334858316012315053
5104073 3 18336261224061393792
542803 24 15841554080437331718
59755656 215 18259985942069228179
9995097 60 18413108359490722990

> <PUBCHEM_SHAPE_MULTIPOLES>
378.15
18.42
1.5
0.9
0.96
0.29
-0.02
-1.41
-1.81
-0.66
-0.16
0.21
0.11
1.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
808.1

> <PUBCHEM_SHAPE_VOLUME>
208

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$