66645399
  -OEChem-04232406223D

 31 32  0     0  0  0  0  0  0999 V2000
    0.4982    2.2857   -1.3756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8834   -1.9649    0.8085 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    2.0585    1.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036    0.4056    0.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813   -0.0042    0.3986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565   -0.8483   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -1.2039    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -0.6386   -2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393   -2.0018   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004    0.8000    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    1.0481    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205    0.0183    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707    1.0184   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355   -0.9894    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.0107   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -0.9970    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    0.0030   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990   -1.7220    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   -1.8727   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2162    0.3450    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420    0.0524    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    1.7365    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875   -0.3988   -2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -1.5429   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299    0.1785   -2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148   -1.8117   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043   -2.1517    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564   -2.9424   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255   -1.7731    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805    1.7828   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138   -0.0035   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66645399

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.33
11 0.57
12 0.12
13 0.18
14 -0.15
15 -0.15
16 0.19
17 -0.15
2 -0.19
20 0.36
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.9
5 -0.48
6 0.27
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 cation
1 4 donor
3 6 8 9 hydrophobe
6 12 13 14 15 16 17 rings
6 4 5 6 7 10 11 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>
2

> <PUBCHEM_CONFORMER_ID>
03F8ED9700000001

> <PUBCHEM_MMFF94_ENERGY>
56.7406

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342736312831419855
11578080 2 18196626610378533056
11769659 78 18411416224027787906
12236239 1 18411990160459949704
12553582 1 17702945984275497047
12633257 1 15195566814185027118
13083527 12 16053747833292041453
13296909 8 17916855812465899680
13538477 17 18271535216565255457
13583140 156 16198723737510338562
14115302 16 18340767143588308095
14576447 43 18335702814215828310
14787075 74 17626380491353177304
14817 1 15171618742241375753
15375462 189 18269850850882775449
15669948 3 17988932158046295985
16945 1 18410855464423129094
18175812 5 15410896262247712648
18186145 218 15791730780524208044
19049666 15 15647327503185199504
19422 9 18410296921154003015
200 152 18410291440828344462
20671657 53 18260824912559199326
21639500 275 17968946429983642508
21731516 1 17487895816523672999
22112679 90 18058748986194788969
22802520 49 15936684883023845414
232386 152 17989208174261952845
23402539 116 18413108355770456910
23419403 2 17626055959012981944
23526113 38 16805317825284537916
23557571 272 16917080952927683848
23559900 14 17489318425898883180
23598291 2 18337402560075331927
2748010 2 17320166503228401924
465052 167 17700422661452210503
63268167 104 18113625611679305828
6992083 37 18265908963978890697
7615 1 18410580565437215064
77492 1 18411992355272685984
81228 2 17274280347974135041

> <PUBCHEM_SHAPE_MULTIPOLES>
328.62
6.34
2.07
1.45
1.02
0.29
-0.2
-3.12
-0.71
0.35
0.05
-0.75
0.52
-1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
684.152

> <PUBCHEM_SHAPE_VOLUME>
189

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$