10399795
  -OEChem-04252403453D

 31 31  0     0  0  0  0  0  0999 V2000
   -3.4313   -0.4369   -0.9571 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625   -1.8502    0.6276 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173    0.2349    1.1080 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9376   -2.0178    0.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401    1.9521   -0.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697    1.3762    0.5366 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    0.2226   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108    0.5136   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0356   -1.0312    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613   -0.2882    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220    1.2210   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    0.9656   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245   -1.2866    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578    1.0700    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -0.5797    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -2.8832   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891    2.8176    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281    1.2390   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -0.3763   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    2.2013   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -2.2681    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427    1.9819    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678    0.3473    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.5356    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0662    2.0459   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -2.3302   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -3.4094   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908   -3.6211   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595    2.3082    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022    3.1911    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997    3.6671    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10399795

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
2
10
12
5
8
11
7
4
3
9
13
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.34
10 -0.14
11 -0.15
12 0.08
13 -0.15
14 0.27
15 1.16
16 0.28
17 0.28
2 -0.34
20 0.15
21 0.15
24 0.36
25 0.36
3 -0.34
4 -0.36
5 -0.36
6 -0.99
7 -0.14
8 0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
009EB03300000001

> <PUBCHEM_MMFF94_ENERGY>
52.0785

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18338515223167495724
11132069 177 18334857268203825084
11680986 33 18193556675339647684
12382932 28 18335706086854034491
13140716 1 18047479112147551192
13214271 11 18336824307375188991
13380535 21 18265342707148616828
13380535 76 18335136540005172994
14178342 30 18334297526602017064
14223421 5 18411422778205825962
14614273 12 18114733863423273781
14648413 74 18124312697197531526
15042514 8 18048033262372859562
15209294 21 18201447960191467849
15219456 202 18338796706886907430
15536298 74 18340207388863799054
16945 1 18335993046340321829
17804303 29 17977394832291457926
193761 8 18264772056097027814
20510252 161 18341613754467338008
20525323 117 18409161095698870285
21069387 34 12829487077527990208
21501502 16 18265895761323067940
21524375 3 18270114742659216186
22182313 1 18187646834557594165
22344851 341 18116711816216812738
2334 1 18262802860831222836
23366157 5 17968945163469514678
23388829 49 18335700597727555173
23402539 116 18265321975256868774
23558518 356 18188216394365437465
23559900 14 18409726223707054548
2748010 2 18189618237278385622
34934 24 18410004460104435095
43471831 8 18333726923370159490
5104073 3 18264215712383843121
7364860 26 18270681957394005550
74978 22 18052259488115322134
81228 2 18114473266535750569

> <PUBCHEM_SHAPE_MULTIPOLES>
311.31
6.38
2.74
0.88
2.9
0.37
0.01
-1.51
-1.16
0.39
0.03
-0.08
-0.04
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
643.786

> <PUBCHEM_SHAPE_VOLUME>
181.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$