70569
  -OEChem-04162401503D

 39 40  0     0  0  0  0  0  0999 V2000
   -0.3231    2.0074   -0.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -2.6550   -0.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -0.3256   -0.6560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -1.6696    0.1641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    1.6381    0.2285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480   -0.3572    0.7490 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909   -0.1038   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623   -0.2680   -1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252   -0.0175   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240    0.2071    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    0.7263   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    0.9107   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6623   -0.4856    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -1.6333   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719    0.3310    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829    0.9377    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -2.9368    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1595    0.6248    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400    3.0694    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118   -0.9439    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    0.8019    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   -1.1780   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    0.5677   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766   -0.9408   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004    0.8065   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.6208    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500    1.1200    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4681   -0.5976   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2397    1.1313   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086    1.4197    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934   -3.7780    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -3.0834   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -2.9051    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9167    1.5694    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463   -0.1716    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1755    0.7008    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    3.4615    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474    3.2809   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927    3.5146    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70569

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
33
39
51
19
42
6
46
45
2
4
41
12
49
23
9
43
48
32
52
37
25
20
47
36
3
26
28
31
8
29
17
14
40
10
38
30
16
21
7
44
27
5
13
11
24
22
18
35
34
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
11 -0.24
12 0.71
13 0.29
14 0.69
16 0.04
17 0.3
19 0.26
2 -0.57
3 -0.42
30 0.15
4 -0.42
5 0.05
6 -0.57
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
3 5 6 16 cation
4 7 9 10 15 hydrophobe
5 5 6 11 13 16 rings
6 3 4 11 12 13 14 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>
1

> <PUBCHEM_CONFORMER_ID>
000113A900000001

> <PUBCHEM_MMFF94_ENERGY>
20.8377

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.634

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18340758287798429626
10411042 1 17978512262987698383
11132069 177 18336837419715009111
11315181 36 18187078512312137644
12107183 9 17901940847484047034
12236239 1 17530687632287200764
12251169 10 18334862718311725484
12390115 104 18127989523973441104
12596602 18 17385729144468075960
12616971 3 17095244739862694414
13140716 1 18193292999124091235
13214271 11 18343864433019745814
13288520 33 7925913686100705618
14178342 30 18334305278812414086
14341114 328 18113339730672784996
14420673 8 18191868925704032042
14844126 61 18263083382457881683
15042514 8 18264498449854539339
15183329 4 12031520899971020128
16945 1 18264795236789963359
1813 80 16588031169694736238
200 152 14562525189727087828
20510252 161 18270690753397311657
20600515 1 18339374010474040988
20645477 56 18202283615357088886
20645477 70 16558479578515847550
21637258 2 15285646542105161257
22224240 67 18342461426571567657
23198884 109 12391515300181218064
2334 1 17834134300464513447
23402539 116 18411697708232711031
2748010 2 17979093883447928255
2916195 48 18060413612982737968
5104073 3 18264497173953321338
5364581 5 18054495075288042952
58807428 26 18116725023315360747
5924683 9 18342171232384562734
90316 7 17676489393374241669
9981440 41 18337397049891274267
9995097 60 18201440243190278086

> <PUBCHEM_SHAPE_MULTIPOLES>
359.35
12.05
2.65
0.94
27.3
0.46
0
-4.09
-5.24
-4.03
-0.05
0.5
-0.03
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.42

> <PUBCHEM_SHAPE_VOLUME>
208.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$