3561
  -OEChem-04252411033D

 18 18  0     0  0  0  0  0  0999 V2000
   -6.4046   -0.2263    0.2352 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -2.6518   -0.2149 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4260    2.3244    0.0127 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   -0.6524    0.5584 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099    0.2167   -0.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    0.0077   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.2752   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    1.1067   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    0.9227   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -1.4590    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098   -0.3601    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    1.0544    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495    0.6580    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055    0.3343    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789    2.1055   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -2.4605    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    0.9827    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    2.0931   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3561

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
13
6
10
14
8
9
11
5
15
12
17
7
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.01
10 -0.15
11 0.18
12 0.48
13 -0.2
14 0.01
15 0.15
16 0.15
2 -0.18
3 -0.18
4 -0.18
5 -0.36
6 0.08
7 0.18
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 5 acceptor
6 6 7 8 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>
1

> <PUBCHEM_CONFORMER_ID>
00000DE900000001

> <PUBCHEM_MMFF94_ENERGY>
32.8143

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18408881819893043322
12916748 109 15195290819902473721
13140716 1 18337100281031446186
13836976 161 18408890637334353767
14251717 144 18410856534360667671
15048467 5 12607396702364071219
15196674 1 18338236076374451731
16945 1 18264190470997979390
17834072 33 18341894108747247317
200 152 18341889663508927861
20279233 1 17749400243532994385
20645477 70 18335984177802671607
21267235 1 18412270505881483975
21501502 16 18266169724977094750
21637258 2 15430587360803676034
23402539 116 17530961363807226405
23557571 272 16950562130661744573
23558518 356 17542782461887875128
25147074 1 18191575549155782854
26918003 58 18333453132290063713
2748010 2 18265044924729521118
33824 294 18335421249187079723
4047638 21 14117796916393245172
42630746 31 18342740702076818095
465052 167 18040437667842611274
474229 33 18412263956626290583
57483677 85 18409169917672420617
6333272 397 18411700993286547745
9999458 23 18113338617906899398

> <PUBCHEM_SHAPE_MULTIPOLES>
299.79
11.25
2.13
0.73
18.12
0.58
0.02
-1.42
2.13
-1.81
-0.1
0.05
0.02
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
567.823

> <PUBCHEM_SHAPE_VOLUME>
190.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$