11630874
  -OEChem-04192409213D

 29 31  0     0  0  0  0  0  0999 V2000
   -2.2665    1.1425    0.5088 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255    2.3473   -0.3349 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631   -0.6587   -0.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279   -1.6285    1.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211   -0.9589   -0.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    3.1759    0.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7880    1.1850    0.0872 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -1.2221   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -0.3063   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702   -1.6667   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -2.5691    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412   -2.8617    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -1.4464   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180   -0.5356    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    0.8192   -0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988   -0.2926   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849    0.3607    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510    1.7154   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -0.1033   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014    1.4862   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918    2.0177    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394   -3.2746    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111   -3.8284    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450   -2.2955   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    1.0208   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3877    0.1955    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874    2.5910   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7481    1.5088    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -1.6146    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  2  0  0  0  0
  6 21  2  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11630874

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
33
35
1
17
23
29
3
27
6
14
30
20
12
28
7
36
34
5
18
21
9
25
31
11
16
32
19
2
26
8
10
15
13
24
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.24
10 0.09
11 -0.15
12 -0.15
13 -0.11
14 0.08
15 -0.15
16 0.12
17 -0.15
18 -0.15
19 0.62
2 -0.19
20 0.19
21 0.77
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.37
29 0.45
3 -0.28
4 -0.53
5 -0.57
6 -0.57
7 -0.49
8 0.09
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 donor
1 5 acceptor
1 7 donor
5 1 7 16 19 21 rings
5 3 8 10 11 12 rings
6 9 14 15 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
11

> <PUBCHEM_CONFORMER_ID>
00B1791A00000004

> <PUBCHEM_MMFF94_ENERGY>
40.4397

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17967532333644913442
10498660 4 18201160966440237865
10670039 82 18337685156492642828
12107183 9 17976532819486119050
12403260 363 18338224986405000587
12596602 18 17603580880552371017
12633257 1 15719399485574675984
12916748 109 18341337772410628007
13257819 101 16485540296464203696
13583140 156 17240485844460902627
13965767 371 18114182973806513340
14251764 75 17985562043908849113
14341114 328 18272374153112634913
14739800 52 18199168763599066344
14767858 380 18269821160423094831
14787075 74 18335699511934792059
15196674 1 18411700963316728621
17810953 82 18051420573892715689
19377110 9 18411424999453089227
20715895 44 17833543493206316105
20739085 24 17967818202404680372
21524375 3 18409727369920406263
21864079 5 18410862048644936645
235170 7 15410611458840451465
23559900 14 17700974340535513030
245318 6 17679037116619465340
341906 21 18201994434924388368
38570 142 17315664991255864044
394222 165 18336261228446701147
474 4 18333731295193218571
5104073 3 18260832574865414275
6328613 192 18262246607766064036
633830 44 18341331098015801646
7064713 232 18411695448478948576
7808743 9 18340486780739114744
960060 61 11239990161749830643
9981440 41 18408324401921277651

> <PUBCHEM_SHAPE_MULTIPOLES>
400.29
11.17
3.05
0.91
1.49
0.17
-0.05
7.36
-0.23
0.53
-0.35
-0.36
0.11
-1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
877.52

> <PUBCHEM_SHAPE_VOLUME>
219

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$