65029
  -OEChem-05102416103D

 31 33  0     0  0  0  0  0  0999 V2000
    0.1539    2.7955    0.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121   -1.1456    0.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675   -1.4543   -0.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    1.1401    0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0418    1.9213   -0.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584   -2.6532    1.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318   -2.7071   -1.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765    0.3803    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692    0.1586    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686    1.2286   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615    1.6932    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423    2.6263   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954   -0.6780   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353    1.0014   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374    1.9412    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -0.4272   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766   -1.3831    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399    0.8812    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893   -0.4042    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077   -2.0857   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413   -2.8297    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780    3.2642    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    3.0301   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    2.9656    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554   -0.5980    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254   -2.9829    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402   -3.2645    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -3.3771   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657   -1.0809   -0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138    2.1018    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -3.5961    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  1  0  0  0  0
  3 29  1  0  0  0  0
  4 18  1  0  0  0  0
  4 30  1  0  0  0  0
  5 14  2  0  0  0  0
  6 20  1  0  0  0  0
  6 31  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65029

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.12
11 0.08
12 0.42
13 0.09
14 0.54
15 -0.15
16 0.08
17 -0.06
18 0.08
19 -0.14
2 -0.15
20 0.63
21 0.14
24 0.15
25 0.15
29 0.45
3 -0.53
30 0.45
31 0.5
4 -0.53
5 -0.57
6 -0.65
7 -0.57
8 0.03
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 20 anion
6 1 8 9 10 11 12 rings
6 2 9 10 14 17 19 rings
6 8 11 13 15 16 18 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>
48

> <PUBCHEM_CONFORMER_ID>
0000FE0500000001

> <PUBCHEM_MMFF94_ENERGY>
66.4006

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.939

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17041479987033022838
10608611 8 18410572868676472397
10616163 171 18411140268189424285
10863032 1 18412262843744178432
10967382 1 18410856563966437857
1100329 8 17114665112279064256
11132069 177 18410289207461213928
11578080 2 16663730225610123878
12382932 28 18411420579330231091
12553582 1 18338513024138809513
13140716 1 18411412921234990824
14178342 30 18411410730902052641
14223421 5 18266460914520852519
14251745 187 18411132562833498784
14790565 3 18194128631972273436
15196674 1 18410573976566804292
15536298 74 18342738498969494188
16945 1 18267024959712260616
19107657 46 18410573989636517525
19591789 44 18267585899895086188
20028762 73 17697603551481285543
20645477 70 18269269076151135653
20905425 154 18340488855034264942
21267235 1 18338244854870613483
21421861 104 17897724262613179400
21501502 16 18409727352861330139
221490 88 18337398243865561402
2334 1 18267022941072350253
23402539 116 18340480175300940084
23463225 33 18409166627600994724
23559900 14 18340765945397810412
238 59 17685168887109348117
2748010 2 18339359780967333261
2871803 45 18337383967700374071
335352 9 18266458702591667893
34934 24 18410849928616641869
350125 39 18194406816845286081
5104073 3 18411418401512800456
7364860 26 18198061383010558270
8809292 202 18335143055153738171
9709674 26 18341334388166439455

> <PUBCHEM_SHAPE_MULTIPOLES>
391.08
6.57
3.41
0.69
0.35
0.64
0.01
-0.29
-0.06
-0.88
0.02
0.05
0.26
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
875.463

> <PUBCHEM_SHAPE_VOLUME>
204.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$