69229505
  -OEChem-04192406203D

 33 34  0     0  0  0  0  0  0999 V2000
    1.1299    2.3707   -0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    0.5792   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069   -0.8813    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320    1.4368    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -0.0151   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -0.2372   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.1144    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   -0.9210    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    1.2781   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856    0.3721    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954   -0.3474   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958   -0.3430    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667   -2.1093    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -0.5636   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737   -0.5590    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625   -0.6694    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8737    0.2955   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3349   -0.0434    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745   -2.1239    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    2.4794   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735   -0.2675   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740   -0.2596    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067   -3.0505    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2046   -2.1017    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982   -2.1063   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038   -0.6493   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044   -0.6413    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    3.1763   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071    1.5360   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5792   -0.6255   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9215    0.8796   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5832   -0.6025    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69229505

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
3
17
20
6
9
13
7
14
4
15
18
5
10
19
8
12
11
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.53
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 0.14
15 -0.15
16 -0.15
17 0.08
18 0.66
19 0.06
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
27 0.15
28 0.15
29 0.45
3 -0.23
30 0.45
4 -0.57
7 -0.15
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
1 4 acceptor
6 5 7 8 9 10 11 rings
6 6 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
9

> <PUBCHEM_CONFORMER_ID>
04205BC100000001

> <PUBCHEM_MMFF94_ENERGY>
60.602

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 17489863864943798928
11471102 20 18408886243899216762
12107183 9 17763746490615884099
12236239 1 17775284984538646158
12592029 89 18272937085549129343
12670546 56 18343584014620892161
128620 24 10737285753159670619
12916748 109 15502091938778344110
13167372 99 18200881669502543961
13167823 11 18412541046214818167
13533116 47 14907909223561597814
13544592 145 17894353254631481466
13583140 156 18199753703299544539
13675066 3 18060415841511562747
13760787 19 18130503119466208623
14115302 16 17275102872691833863
14341114 176 18335426772672992009
14573314 32 18113618962995890439
17349148 13 16559033787667417189
17834072 33 18341891913702649359
1813 80 18057902264243059606
18186145 218 17894903044931279359
19141452 34 18114181973163847331
200 152 18202844353048950947
20645477 70 18411982417093403254
21033648 29 17822275904350699029
21267235 1 18340773641932076494
21279426 13 18117272558541395037
21618674 57 17822007609910798816
221357 26 18335414652191309101
23402539 116 18201714042891229357
23402655 69 18341613732817882300
23536379 177 18413388722614080083
23557571 272 16950275201002669500
23559900 14 18409166648954369347
26918003 58 18408604781522708114
2838139 119 18270392781947589389
29717793 49 17275113820922200100
300161 21 17774996912634593574
34934 24 18340763840895672314
351380 180 18410292515176849357
3545911 37 18412546530845265929
4072396 5 16702019742862973543
4214541 1 18410856581731927939
5104073 3 18411418436062676683
522135 26 18410293614450937950
542803 24 17894914044057590518
633830 44 17822288024051750867
7495541 125 12757161194120959575
77492 1 17703794755812369026
77779 3 18409730685829941303
8272917 22 18341898463258958462

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
12.01
1.61
0.92
7.86
0.38
0
-0.28
0
-1.71
0
0.45
-0.15
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
795.072

> <PUBCHEM_SHAPE_VOLUME>
201.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$