39869437
  -OEChem-06192423213D

 30 32  0     0  0  0  0  0  0999 V2000
   -5.1391   -1.8934   -0.6151 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420    0.6058   -0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087    0.2987    0.3666 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    1.7185   -0.3861 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181    0.0662    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    1.4034   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    2.3388   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567   -0.6082    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070    1.7307    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392   -0.4584    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740    0.5963   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -0.1408   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7299    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    0.4370   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867   -1.9016    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930   -0.8335   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544   -1.6296   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    3.3233    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    2.4659   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668   -1.5369    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562   -0.8499    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829    1.7868    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245    2.3032    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    2.6322   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943   -2.5725    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816    1.2677   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1304   -2.8804    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601   -0.9893   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397   -2.1558    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312   -2.0012   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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
M  END
> <PUBCHEM_COMPOUND_CID>
39869437

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.29
11 -0.15
12 0.57
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.35
2 -0.57
24 0.27
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.66
4 0.03
5 -0.18
6 -0.33
7 0.18
8 0.48
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 4 cation
1 4 donor
5 4 5 6 10 11 rings
6 10 11 13 14 15 16 rings
6 3 5 6 7 8 9 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>
02605BFD00000001

> <PUBCHEM_MMFF94_ENERGY>
36.2539

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18343018896131089631
10616163 171 18342178817265067975
10967382 1 18336551620202187776
11046707 91 18273214192517128323
11471102 20 18260831505645182788
11578080 2 17916565618811898801
11769659 78 18410293567048035688
11806522 49 18409730672997631002
13167823 11 18413388752446969919
13583140 156 15051450427797101106
13862211 1 18335419050528009418
14576447 43 18339640143552906055
15196674 1 18410293609691649519
15342816 4 18412833486121274846
15352361 1 18411698820334127087
15442244 35 18192715540475718866
15477762 27 18337109063490447470
15536298 74 18413388743893718272
16945 1 18261410952605190672
1798214 20 18411132563150237015
18186145 218 17240479226058613571
19141452 34 18196658393304730785
19862831 5 17967532354776767563
200 152 18413106173584204963
20261772 1 17775281698588361679
20281475 54 18412546487573878657
20291156 8 18341328976591821495
20645477 70 18409729577406866047
20871999 31 18333723616350537815
21250096 35 18343299288586033651
21267235 1 18411146843684523871
21501502 16 18264496092033077168
21501925 9 18336542734020230624
21634736 98 18337955696192207166
221357 26 18262506088072573735
221490 88 18118690061111001251
22646028 28 18413671318266115959
23402539 116 18410852148740194151
23402655 69 18261674774791509213
23557571 272 17774164478973772200
23559900 14 18412820296387783720
2748010 2 17830474021697065672
2871803 45 18333729121902758914
3004659 81 18260824899606011207
46194498 28 17387123376999448479
465052 167 18129667542569776167
5104073 3 18412826884524263897
57096353 35 18260844691258026932
7364860 26 18340769338290651312
76465 3 18409442557943809330
9709674 26 18336837407094403330

> <PUBCHEM_SHAPE_MULTIPOLES>
335.89
9.12
2.32
0.73
4.48
0.25
-0.01
-5.62
1.68
0.56
0.05
0.09
-0.01
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
723.906

> <PUBCHEM_SHAPE_VOLUME>
186.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
