16745395
  -OEChem-04262404463D

 28 28  0     0  0  0  0  0  0999 V2000
    3.1989   -1.5722   -0.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    2.7083    0.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    2.3662   -1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -2.1105   -0.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808   -1.6515    1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -0.4738   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557    0.8718   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824   -1.0638   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -1.2949   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840    1.3964    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -0.7704   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114    0.5753    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    1.7353   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -1.6252    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884    1.8806    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349   -0.9715    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -1.8843   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -0.3306   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811   -2.3457   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    1.0407    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245    2.9340    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612    1.3063    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943    1.5076    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    3.1700    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2009   -1.7526    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.6118    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373   -0.1883   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -2.4744    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16745395

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
24
18
16
26
25
15
12
11
1
20
21
13
6
27
23
19
2
9
17
3
22
10
7
8
14
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.08
11 0.08
12 -0.15
13 0.42
14 0.66
15 0.06
16 0.28
19 0.15
2 -0.53
20 0.15
24 0.45
28 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.14
7 0.09
8 0.2
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 14 anion
6 6 7 9 10 11 12 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>
31

> <PUBCHEM_CONFORMER_ID>
00FF83B300000004

> <PUBCHEM_MMFF94_ENERGY>
51.3909

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18269014109501527411
11471102 22 18121787385034000475
11578080 2 16843006932480292947
11680611 10 18114726158283261920
11680986 33 18270102604475359472
12138202 78 18266173027147458445
12138202 97 18045780091772984430
12382932 28 18198905808114757114
12423570 1 10706637377694883156
13140716 1 18342170017351468560
13380535 76 18053655876573006158
13538477 17 18045776798240222730
14790565 3 17617386520508706061
161256 15 18268430316119427532
16945 1 18053100614837761356
193761 8 18412822520975088524
20588541 1 17983577407918102796
20871998 184 18130503042145988054
21339142 51 18266736888166884908
21501502 16 18410303522603042060
2334 1 18341325665346083572
23526113 38 17901634349917171335
23557571 272 18202013101464225518
23559900 14 18054221039373951750
2748010 2 18271794714674353836
5104073 3 18269824351710396426
54173680 148 18268148656585749550
81228 2 18335150760615223963
8809292 202 18335419049868262527

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
5.25
2.84
0.96
3.96
0.97
0.06
-2.89
0.75
-1.77
0.17
-0.55
0.06
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.207

> <PUBCHEM_SHAPE_VOLUME>
170.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$