16394140
  -OEChem-04262408553D

 40 41  0     1  0  0  0  0  0999 V2000
    5.6478   -0.1209   -1.6776 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1459   -0.0932    0.4331 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    1.7067   -0.5272 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750    1.8255   -0.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -1.3162    1.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522   -0.9250   -0.4878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367   -1.2528   -0.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590   -0.5004   -0.6212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4252   -1.5963   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387    0.8431    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6498    0.0825   -1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578   -2.2165   -1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438    1.2178    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -1.1397    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326   -0.7521    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111    2.5934    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340    2.9151    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -1.1482    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -0.0095   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226   -0.0348   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630   -0.7855    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726    0.3532   -0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2230    0.3537   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208   -0.3648   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358   -1.8146    0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -2.5316   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -1.1747   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6895   -0.2624   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4255    0.2973   -2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6333    1.0219   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5326   -3.0418   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635   -2.2414   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0286   -2.4489   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191    0.6104    2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    3.2661    2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377    3.8262   -0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676   -1.7373    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    0.3405   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676   -1.0981    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    0.9446   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16394140

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.34
10 -0.04
11 0.27
12 0.27
13 -0.15
14 0.54
15 0.09
16 -0.15
17 -0.01
18 -0.15
19 -0.15
2 -0.34
20 -0.14
21 -0.15
22 -0.15
23 1.16
27 0.37
3 -0.34
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.28
40 0.15
5 -0.57
6 -0.81
7 -0.73
8 0.45
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 donor
5 4 10 13 16 17 rings
6 15 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00FA279C00000005

> <PUBCHEM_MMFF94_ENERGY>
45.6601

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18269547257035928329
10670039 82 18410296878794998636
10871710 139 18261955146658184389
10937287 8 17409377174365853305
11089746 13 18334295371197977456
12107183 9 17760359994602081794
12166972 35 17822291357273303909
12236239 1 18187640306218197623
12507557 5 16805610286766213501
12596602 18 18187362172652021406
12788726 201 18411975863126173675
12916748 109 18410580586680020726
13583140 156 14418139534164251424
14251764 30 16988276607786919431
14251764 75 17836655128034640897
14713325 29 17632025160917231291
14739800 52 18266720528953239240
15183329 4 18260553291081926126
15575132 122 18334573495905388869
15788980 27 13326852214772457922
15961568 22 18055337279203319416
16994733 274 16081630190559439925
1813 80 13398359013741013264
19433438 38 17274826843659860150
19489759 90 18343302569909444770
200 152 18040991852500893687
20300324 65 18413388748204373227
21033648 29 16558737993217124522
21033650 10 18197522674184871404
221357 26 18060698407278123936
2297311 6 18131071567262449407
23402539 116 18341607153155169855
235170 7 17418100892645567220
23557571 272 17775569727995947057
23559900 14 18271515511593132321
3268164 11 18059565880732336397
46194498 28 17489021669223090816
474 4 17603587426077365202
5281201 14 16917345948426129424
7808743 9 18127695937479158481
90127 26 16226324803371269558

> <PUBCHEM_SHAPE_MULTIPOLES>
429.81
13.39
2.34
1.41
10.85
1.38
0.31
0.47
-4.77
-3.56
0.23
0.22
-0.11
-1.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
913.659

> <PUBCHEM_SHAPE_VOLUME>
242.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$