2358
  -OEChem-09042106283D

 24 25  0     1  0  0  0  0  0999 V2000
    0.9155   -1.6321   -0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203   -1.9726   -0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    2.4816   -0.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586   -0.8283   -0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    0.6580   -0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    1.1041   -0.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237    0.6574    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -0.7215   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -1.1628    0.3557 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5418    0.2868    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -1.2221   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    1.5360    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -0.3435   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662    1.0325    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178    0.1265    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.2700    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   -2.2938   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    2.6124    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    1.7695    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481   -2.3955    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862    2.5555   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    0.6985    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586   -0.4335    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8139    0.7738   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2358

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.57
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.28
17 0.15
18 0.15
19 0.15
2 -0.68
20 0.4
21 0.4
3 -0.44
4 -0.36
5 -0.57
6 -0.14
7 0.12
8 0.08
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 4 acceptor
1 5 acceptor
6 1 6 7 8 9 10 rings
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000093600000001

> <PUBCHEM_MMFF94_ENERGY>
49.3103

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.606

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335696139910425269
10967382 1 18410574015263701482
11132069 177 18341324578413331203
11471102 20 18410006633220587415
12032990 46 18339645516731060030
13140716 1 18122054575207804728
13221675 6 18410856576925309711
13380535 76 18409167748492636970
13571099 22 18411980243554556039
14144814 61 18411700967442813041
14251717 144 18411134753541262383
14325111 11 18410855430116326649
14576447 43 18057027224417010487
15196674 1 18410855417336835345
15219456 202 18334850589746107269
15442244 35 18267868289399176633
15536298 74 18343301448685545186
15775835 57 18201157744971685323
16945 1 18410572924347309040
17844478 74 18040154011544474149
18186145 218 17748820813668966087
18522853 276 18413385419272435664
193761 8 17618222153391719954
200 152 18130779058667391789
20201158 50 18408323302208747491
20559304 39 18410573989757791272
20645477 70 18411133611317643991
20871998 22 18198626523503178918
21267235 1 18339370673062638986
21501502 16 18339084774232417457
21501925 9 18337662032230224842
221490 88 18335427914733762515
2334 1 17617940674336319832
23402539 116 18201710773972704845
23402655 69 18341043052303285997
23463225 33 18410575084858342221
23552423 10 18336264664367114060
23559900 14 18410571773560162218
2748010 2 18267015055781257924
449060 62 18412829117907315361
5104073 3 18410856525665180561
528886 8 18339356465247195690
53655031 270 18412827992894954697
53812653 166 18271519905386698928
7364860 26 18342175604935225712
8809292 202 18259991474271961763
9709674 26 18408889572309460819

> <PUBCHEM_SHAPE_MULTIPOLES>
274.37
6.57
1.95
0.59
3.98
0.36
-0.01
-0.85
-0.04
-1.23
0.07
0.03
-0.01
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
590.923

> <PUBCHEM_SHAPE_VOLUME>
149.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$