22385708
  -OEChem-04202406423D

 27 29  0     0  0  0  0  0  0999 V2000
   -5.1109    1.1419    1.5178 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    1.4106    1.1496 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134    2.0493   -1.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566    1.5630   -0.6792 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -0.9383    0.1819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253   -0.0673   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684    0.6270   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.6176    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -0.4223   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    1.2924   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    0.9385   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -1.5611    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776    0.3468    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -1.5306   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.0100    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4677   -1.2590    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307    0.0075    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538   -1.8699   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687   -1.1009   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    2.4616   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    1.9089   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615   -2.5383    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -2.1366   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875    0.2231    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1692   -1.9981    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -2.7324   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -1.3839   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22385708

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 0.63
11 -0.15
12 -0.15
13 0.19
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.19
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.55
5 -0.63
6 0.36
7 0.12
8 0.18
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0155942C00000001

> <PUBCHEM_MMFF94_ENERGY>
54.413

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.551

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18341894130053415095
11543360 7 12901551234566135306
11578080 2 18125127611429244745
12107183 9 17766283076451720298
12236239 1 18412263956483618963
12251169 10 18342176648279663874
12403814 3 18335701620515340305
12553582 1 18186515488959468730
12633257 1 17917994957846401993
12670546 56 18202275944018094497
12714826 92 14634875258000036201
13167823 11 18341611546532186278
13544653 18 17749105578268709910
13583140 156 15769765858174443174
13675066 3 18040436585684815229
13760787 5 17967253122041946022
14386348 63 16443067200805543187
14739800 52 17630600335455701728
15209294 21 18202568354308491177
15375462 189 18334853913960954672
17357779 13 17531229678207551150
17980427 23 17917992798069046245
1813 80 17822866290021976758
18186145 218 15647049373887772709
18785283 64 16662355002482652133
19050596 39 18413107268584737282
19141452 34 18341894073791689455
200 152 18339070584024526959
20261772 1 18410299077248522361
20871999 31 12179846113135891971
21065198 48 18343020016595243042
21267235 1 18408890662956788958
23175994 123 16732703857046160525
23184049 59 18335710416365594005
23402539 116 17489866029776049597
23503953 91 18273209777222222082
23557571 272 16773809125141604495
23559900 14 17202782426876950268
23622692 88 18410581660896397133
25147074 1 18268438000332761461
26918003 58 17240197738049347082
34797466 226 16844738675952542988
474 4 18045499978813200436
5104073 3 18412261769875845707
573450 72 18202280320822014067
7064713 232 18130784538360210091
77492 1 18340772640898455663
83771 10 18260259750887446484
9981440 41 17184745239076557521

> <PUBCHEM_SHAPE_MULTIPOLES>
379.84
10.47
1.9
1.17
0.72
0.11
-0.06
-0.12
-4.04
-0.94
0.33
-0.57
-0.22
-1.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.32

> <PUBCHEM_SHAPE_VOLUME>
211.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$