5790
  -OEChem-03112017063D

 28 29  0     1  0  0  0  0  0999 V2000
   -2.4203   -2.4243    0.3137 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -0.1778   -0.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013    1.6395    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -2.8499   -0.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    2.7961   -0.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515   -0.5123    0.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    0.5874   -0.1861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653    1.1490   -0.0768 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    0.6066    0.7290 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9367    0.9034   -0.3279 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6331    1.1110    1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -0.5222   -0.2655 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5626   -1.8674    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442    1.5989   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -0.7412   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -1.1346    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836   -0.1620    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    0.2855    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    1.7944   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704    0.5015    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894    2.1578    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071   -0.6042   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -1.8613    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -2.1582    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    2.3641    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -1.4935    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    1.8595   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146   -3.6985   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5790

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.15
10 0.58
12 0.28
13 0.28
14 0.69
15 -0.04
16 0.16
17 0.62
2 -0.56
25 0.4
26 0.15
27 0.37
28 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.57
7 -0.47
8 -0.49
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000169E00000001

> <PUBCHEM_MMFF94_ENERGY>
40.5659

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18201711916012194265
10608611 8 18411412874037959364
10616163 171 18337954609581519778
10618630 7 18334013899798763639
10922523 26 18260829254760592439
10967382 1 18410292544587278351
12382932 28 18337672026371196251
12500047 106 18191017911544293268
12553582 1 17975429215071423219
12932764 1 17632282489181803804
13380535 21 18411987940246824232
14144814 61 18410011013828734025
14252887 29 18335711571616851523
15219456 202 18341889667170905380
15375358 24 18335132141699744353
15375462 6 18411417315118396668
15442244 35 18195245516578257090
15775835 57 18130789009516026118
16945 1 18409450292863313885
17804303 29 18267028245494189006
17834074 16 18411419479776437626
19049666 15 18198054785867075032
19784866 170 18339079414350771352
20201158 50 18412543236288897338
20510252 161 18412824651574370665
20645477 70 18342451513375923223
21501502 16 18341331089478373704
23184049 29 18265608797504837962
23463225 33 18408887338883781703
23559900 14 18410849928722201876
2748010 2 18191864531097146997
34934 24 18338228370954923583
5104073 3 18410293575532495609
58051976 378 18410855495042061212
69090 78 18343577460875474503
7364860 26 18341895165161560990
81228 2 18187652375240037601
8809292 202 18267589000713865230
9709674 26 18411138000341677654

> <PUBCHEM_SHAPE_MULTIPOLES>
303.27
6.32
2.55
0.78
1.53
0.59
0.04
0.88
0.64
-0.42
-0.17
-0.33
-0.03
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
640.305

> <PUBCHEM_SHAPE_VOLUME>
170.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$