442668
  -OEChem-10012103103D

 35 38  0     0  0  0  0  0  0999 V2000
   -0.1657    2.3185    0.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521   -1.0681   -0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517    1.2941    0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542   -2.2134   -0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -1.6542   -0.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101   -0.0352    2.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515    0.0268   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    1.4043    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190   -0.8741   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957   -0.3531   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242    0.9962    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -0.4598   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890    1.9038    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085    0.5726   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360    0.2235   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4333   -0.0181   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    1.8495    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -0.0667    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    0.1828   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335   -0.3952    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028   -0.1456   -1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976   -3.0540    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439   -0.4346   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817    2.9647    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0580   -0.2199    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0682   -0.0279   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    2.6815    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888    0.4042   -2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168   -0.6214    1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -0.1766   -2.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -3.9570    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167   -3.3520    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812   -2.5679    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6961   -0.6904   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    0.1761    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  2  0  0  0  0
  6 18  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 23  1  0  0  0  0
 20 29  1  0  0  0  0
 21 23  2  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442668

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.08
11 0.08
12 0.47
13 -0.15
14 -0.01
15 0.03
16 0.56
17 -0.07
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.28
23 -0.15
24 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
34 0.15
35 0.45
4 -0.36
5 -0.57
6 -0.53
7 0.09
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 2 3 10 11 16 rings
6 1 7 8 12 14 17 rings
6 15 18 19 20 21 23 rings
6 7 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0006C12C00000001

> <PUBCHEM_MMFF94_ENERGY>
82.3125

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.948

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17846201286461536994
10366900 7 17703793596081398538
10906281 52 18269293321257391021
11646440 116 18059866069076825961
11963148 33 18408600392294095443
12011746 2 18412824673090950421
12107183 9 17029639947133983016
12236239 1 17894349965160824956
12403814 3 17530963558023961373
12553582 1 18336255803849673301
12616971 3 17022896866001776250
12788726 201 18188207598425948608
13140716 1 18267864063473240769
13402501 40 18131357371381571974
13675066 3 17846213401361608772
13726171 33 17906491970365995444
13760787 19 17676490570442907754
13862211 1 18411978074812479447
14386348 63 17846502530397322110
15042514 8 18337956809206259467
15099037 51 18411421713259665077
15196674 1 18340206392320752957
15880784 105 16415472787685098559
1601671 61 18410013208620462244
16752209 62 18335696118118850320
17349148 13 18412541011548598637
17804303 29 18413107285843902945
1813 80 17240766121484804494
18681886 176 18409450315103067476
19141452 34 17489304217561570943
200 152 16660362558949003532
20028762 73 17987795353904038975
20511986 3 17822281405966103380
21033648 29 16988549174378732248
21267235 1 18411426137434747343
21279426 13 18127134065250655493
2297311 6 18272379650401982532
23175994 123 17203891863957999417
23402539 116 18343294864801328685
23557571 272 18130233670619271412
23559900 14 18343304799303712420
23569943 247 17486788384866408455
3004659 81 18261117366105282420
335352 9 18411419523222113133
4340502 62 16515697602247931985
474 4 17096944670760285620
5104073 3 18341054137466249385
5385378 56 18196380213158409787
542803 24 17603589616663465676
559249 180 18187921716917832098
59755656 215 18340492158328833214
602551 16 18413103966298082170
9709674 26 18198058290729135061

> <PUBCHEM_SHAPE_MULTIPOLES>
438.11
11.46
2.12
1.08
3.54
0.73
-0.19
1.07
0.79
-2.37
-0.24
1.67
0.1
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
991.955

> <PUBCHEM_SHAPE_VOLUME>
228.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$