129051183
  -OEChem-06202408573D

 35 37  0     0  0  0  0  0  0999 V2000
    5.0493    2.3340    0.2750 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -2.2876   -0.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0707    0.2307   -1.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596    0.6737   -0.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243   -1.8457   -0.1743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    0.3075   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864    0.1630   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -0.0333    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598    1.0028   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422    0.7968    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989   -0.5158   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282   -0.0570    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926    0.3051   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771   -1.2186   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900    1.1741    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678   -1.2585   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737   -0.0159    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917    1.1712    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146   -0.0238    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2668   -0.9028    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    1.3637    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819    0.4725   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -0.8887   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227   -1.0986    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029    0.1398    2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    2.0694   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    0.8554   -2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503    0.4834    2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091    1.8592    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    2.1099    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192   -2.1889   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0841    0.4926    1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2009    0.0074    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8683   -1.1318    1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5070   -1.4271   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129051183

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
39
23
44
12
31
32
24
43
17
27
30
14
15
49
19
16
4
22
10
26
52
13
36
7
28
35
8
2
6
18
3
47
5
20
25
50
53
29
11
45
9
48
33
46
41
21
51
38
37
34
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.19
10 0.3
11 0.11
13 0.62
14 0.14
15 -0.15
16 -0.15
17 -0.14
18 0.19
19 -0.15
2 -0.02
20 -0.3
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.66
5 -0.41
6 0.18
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 20 hydrophobe
1 3 acceptor
1 5 acceptor
5 2 5 11 12 14 rings
6 12 14 15 16 18 19 rings
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
4

> <PUBCHEM_CONFORMER_ID>
07B12A2F00000001

> <PUBCHEM_MMFF94_ENERGY>
36.1569

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.546

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17968373559283748712
10366900 7 17968670319610663634
10912923 1 17775280556527538767
11128504 68 17275100656652421288
11287383 113 18334014995094506619
11471102 20 18411418389371598658
12107183 9 17336759915839011707
12236239 1 17489586744926509816
12403259 415 18186800253406413708
12596602 18 18131641088658174283
12616971 3 17917703583043660510
12730499 353 18409172117007094410
12788726 201 16773526468980556819
128620 24 18410857642372461843
12916748 109 15985106297359178258
13009979 54 16985754096179487178
13760787 5 17989483005235506061
13955234 65 18341888568313737058
1420 363 18259708895678118115
14251732 16 18337394945652360227
14251764 75 17830461940055341564
14341114 176 18412549807736605133
14341114 328 17775007882044384099
146900 427 18131351937915327841
14787075 74 18201718470522600123
14848160 23 17749107786087751731
15183329 4 8502382122264275347
15342168 16 18264210382329707580
15475509 35 16661190466067548658
15531645 54 10303819778484075131
1601671 61 15698285490851014993
17349148 13 14996287998440991655
17834072 33 18272368672143528103
17834072 8 10592047947059487475
17844677 252 18339367374817893045
18222031 100 16153431640367213918
18785283 64 17970072355444641301
19489759 90 15864068763376409389
200 152 18343019965377278497
20279233 1 17603593992997841466
20645477 70 18338518534935654850
21267235 1 18272660004671673726
22079108 93 18343300404945143506
22854114 59 18334857207974153676
23402539 116 16443061690895388679
23557571 272 17386009425227334157
23559900 14 16950850185170013394
3004659 81 11959742568685082412
3009799 131 16805315618362191095
335352 9 18412829097766959020
33824 294 18334858286285654450
351380 180 17385442115708137669
3545911 37 18410014351371705274
4325135 7 18412825815562852431
4340502 62 18410858775848565995
474 4 18341891926872413832
5104073 3 18189893128202464377
5283173 99 17604141524567660461
542803 24 17131833166065827669
621550 34 18260827072843366166
8988823 20 13767929065582483838

> <PUBCHEM_SHAPE_MULTIPOLES>
382.62
13.41
1.61
1.1
7.9
0.21
-0.11
-0.57
1.79
-2.12
0.01
1.33
-0.16
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.156

> <PUBCHEM_SHAPE_VOLUME>
211.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
