5281805
  -OEChem-05032421413D

 31 34  0     0  0  0  0  0  0999 V2000
    4.5255   -0.1154   -1.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325    1.8481   -0.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294   -0.1388    0.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933   -1.9612    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4167    0.2975   -0.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    0.2383    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    0.3711    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    0.0046   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626   -0.5383    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391    0.1271   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759   -0.0089    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172   -0.8142    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337    0.2242    1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966    0.7833   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    0.0992    1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897    1.5799    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.2052   -0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893   -1.5843    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    1.0668   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520   -1.2981   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0863    0.0244   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.1346   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    0.3098    2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730    0.0875    2.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    2.5104    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051    0.6182   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2381   -1.1546   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719   -2.6205    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    2.0965   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3667   -2.1169   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9121   -0.5394   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  2  0  0  0  0
  5 21  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 18  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281805

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.15
11 0.08
12 0.47
13 -0.15
14 0.08
15 -0.15
16 -0.07
17 0.56
18 -0.15
19 -0.15
2 -0.16
20 -0.15
21 0.08
22 0.15
23 0.15
24 0.15
25 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.45
4 -0.57
5 -0.53
6 0.03
7 -0.01
8 0.08
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
5 1 3 8 11 17 rings
6 2 7 9 12 14 16 rings
6 6 8 10 11 13 15 rings
6 9 14 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0050980D00000002

> <PUBCHEM_MMFF94_ENERGY>
63.1236

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.856

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17774989221023225002
11128504 68 17821732758137596740
11315181 36 18343588455485350216
11963148 33 18335695096566740763
12011746 2 18413384333289222933
12107183 9 16448383150542485080
12236239 1 17603584123405581688
12390115 104 18128261082677871537
12403259 415 18131343103131066232
12788726 201 18114177484954717465
13288520 33 18412546518076421621
13533116 47 17530956952464376714
13544592 145 17917993892757770042
13631057 29 16082511057554063323
13760787 19 17312821602103397691
13862211 1 18410006663538838755
14386348 63 17918276454508711358
14573314 32 17917715677529277292
15048467 5 16153425047903455861
15880784 105 16558462093435043919
16752209 62 18334287673735660443
17804303 29 18340201985937333097
17834072 33 17240483623762298186
17844677 252 16989130854737519200
18681886 176 18334013938944164212
19141452 34 17489584610607520983
200 152 16515398564659525389
20374829 77 18341612637580187783
20645477 70 16558755581566955726
21033648 29 17059761243911668369
21033650 10 17972060071104772636
21267235 1 18337957896101815803
221357 26 17275103907636696696
2215653 11 17846779598378897447
2297311 6 18342745108687000301
23035841 295 18407759222768539707
23175994 123 17275386521022314569
23366157 5 17608367943790250219
23402539 116 18411414033678902319
23536379 177 16008743598475602701
23557571 272 18201163160920710245
23559900 14 18342736372802758560
239999 70 17988644112624067342
26918003 58 16128657470039852143
29717793 49 17822292358206502606
300161 21 17458338658619112940
3004659 81 18260833709053265092
335352 9 18409728478971106061
34797466 226 18271254897562800524
3545911 37 18412825776945108879
474 4 16806740671120547876
5104073 3 18338519771965130929
542803 24 17385723595042937207
59755656 215 18343021064715385311
7495541 125 18131631210154284856
8272917 22 16515677797753024266

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
13.13
1.36
1.11
0.03
0.07
-0.13
1.01
2.2
-1.56
-0.01
1.75
-0.01
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
916.487

> <PUBCHEM_SHAPE_VOLUME>
208.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$