70043
  -OEChem-05221311423D

 30 31  0     0  0  0  0  0  0999 V2000
    0.3688   -0.3730   -0.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7432    0.9657   -0.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    0.3971    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945    0.2373    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -0.3051   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535   -0.1686    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385    0.4918    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125   -1.0344   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239    0.5602    1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977   -0.9660   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -0.7840    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036    1.1092   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2343   -0.0954    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6889   -0.9333    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5555    0.9599   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981   -0.0614   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    0.0636    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985    1.4639    0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582    1.0821    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837   -1.6564   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    1.1857    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334   -1.5373   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738   -1.4716    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    1.9075   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7103   -1.0320   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5101    0.0849    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -1.7289    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    1.6383   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3506   -0.1780   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7069    0.9823   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70043

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
38
28
15
12
36
10
26
24
27
13
11
19
6
31
34
2
18
17
33
35
29
9
22
23
25
3
14
7
20
32
37
21
16
8
4
5
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 0.42
14 -0.15
15 -0.15
16 -0.15
19 0.15
2 -0.68
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
27 0.15
28 0.15
29 0.15
3 0.42
30 0.4
4 -0.14
5 0.08
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 donor
6 4 11 12 14 15 16 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001119B00000001

> <PUBCHEM_MMFF94_ENERGY>
48.1909

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 16877948264832772224
11471102 20 17821450171170453664
12107183 9 17540809495302934529
12236239 1 18410856572529972722
13081056 2 15864067685123262582
13533116 47 18260544485565409426
13760787 19 18410009965851861135
13760787 5 18333725840489566886
14123238 8 9295287244300437131
14386348 63 15626227922530084612
15048467 5 17095239203586799525
15242433 33 18410012152200990526
15242439 84 16415482657498910350
15375358 24 15554450712483877350
17834072 33 18259987106020786899
17834072 8 17703789223767878325
17834076 25 15430036560727230433
17844677 252 17531252746614307429
19489759 90 16415481536839441971
200 152 18187080658941353889
20279233 1 15339123459106788054
20645477 70 17458338603433748994
22646028 1 18343580754930579186
2297311 6 16988574510374999600
23402539 116 16415476035134321129
23402655 69 18040999570483063710
23536379 177 18113054922321281409
23557571 272 16630540500410085576
23559900 14 16988558060998344272
2838139 119 18189322495370630941
29717793 49 18343869892471740204
300161 21 18341889719047986648
3004659 81 18202007591042361574
42788 4 17822010912940927185
5104073 3 17560234859441895867
522135 26 18187082854339509618
5281201 14 16805601443845484142
542803 24 17675924300305511317
573450 72 18060134323685380066
59755656 215 17417819400583874718
69090 78 14117514350516012204
8272917 22 18187645761058921610

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
12.96
1.08
1.04
1.25
0.08
-0.01
-0.74
-1.17
0.11
-0.11
-0.39
-0.03
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.215

> <PUBCHEM_SHAPE_VOLUME>
176.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$