16560
  -OEChem-10091909203D

 23 23  0     0  0  0  0  0  0999 V2000
   -3.6591    2.1135    0.0018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5673   -0.9929    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -1.6290   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    0.4700   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168    0.1351   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    1.1493   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861   -1.1982   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -0.4019    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131    0.8192   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -1.5283   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047   -0.5198   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    0.2896    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011    1.7843   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763   -0.4908    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    1.4699    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452    2.1908   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -2.0381    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -2.5766    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    2.2085   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    2.2110    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    2.1127   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711   -0.0556    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283   -1.5743    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 19  1  0  0  0  0
 13 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
M  END
> <PUBCHEM_COMPOUND_CID>
16560

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
7
3
8
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 0.18
12 -0.12
13 0.14
14 -0.3
15 0.37
16 0.15
17 0.15
18 0.15
2 -0.18
22 0.15
23 0.15
3 -0.57
4 -0.55
5 0.12
6 -0.15
7 -0.15
8 0.62
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 donor
6 5 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000040B000000001

> <PUBCHEM_MMFF94_ENERGY>
37.1307

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187642475546090373
10608611 8 18411979169881615632
12500047 106 18412257311694367400
12932764 1 17346305016513053347
13081056 2 18341614845240889584
14144814 61 18408603651840586626
14325111 11 18410573955144780289
14415576 193 18410015455310338268
15196674 1 18410575084974594596
15219456 202 18129949974690827151
15442244 35 18194401087506203594
15536298 74 18412826919348413388
18186145 218 18271250400119864548
200 152 18060134344943756655
20510252 161 18343587322072796697
20528008 55 18411133675277500782
20645477 56 18261958436334062309
20645477 70 18058449807368321686
21029758 11 18342452686403135097
21267235 1 18410020943846201026
23402539 116 18341887520309730535
23402655 69 18341892965974840252
23557571 272 18271816717264290708
23559900 14 18199748051454963574
4214541 1 18410855434390207904
474 4 17386574712033731372
5104073 3 18409729551953333800
5374978 207 18337947991215933720
573450 72 18261943077303872954
69090 78 18342736346964350511
77779 3 18410857655109690112
9709674 26 18411987944378781014

> <PUBCHEM_SHAPE_MULTIPOLES>
281
9.05
1.91
0.61
3.82
0.54
0
0.79
0
-0.94
0
-0.05
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.877

> <PUBCHEM_SHAPE_VOLUME>
167.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$