308454
  -OEChem-05221305503D

 18 18  0     0  0  0  0  0  0999 V2000
    2.2688   -2.3749    0.0973 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0742   -1.9893    0.0149 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    0.8494    0.0292 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920    0.5810   -1.3801 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527    2.2731    0.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    0.1838    0.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    1.8867    1.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819    1.0431   -0.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    0.0268    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1888    0.8070   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428    0.1962   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   -1.3643    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -1.1949    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -1.9752    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    1.0516   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    1.8920   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -3.0604    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855    2.4586    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
308454

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.15
11 0.09
12 0.18
13 0.18
14 -0.15
15 0.63
16 0.15
17 0.15
18 0.5
2 -0.18
3 1.51
4 -0.2
5 -0.65
6 -0.65
7 -0.65
8 -0.57
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 acceptor
1 8 acceptor
3 7 8 15 anion
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0004B4E600000001

> <PUBCHEM_MMFF94_ENERGY>
32.6548

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409443695935829061
10967382 1 18266457603085398930
11206711 2 18338234993805095799
11680986 33 18340484457046204762
12491281 212 18409457968043595105
13140716 1 18337954467773843835
13380535 21 18337685138974928963
13380535 76 18410565172021283379
13897977 150 18410570669616053285
14325111 11 18409445929313606632
14614273 12 18261662779264115887
14648413 74 18338518534318561034
14897335 6 18411128113447885279
15442244 35 18267582399206966474
15536298 74 18271239426789841498
15775835 57 18187366545176752476
16945 1 18266742565565257771
18186145 218 18271811151108091621
193761 8 18410856551240246299
20510252 161 18126289872254207481
20511035 2 18129368333076844934
20671657 1 18339082579773057034
21501502 16 18409168792153943491
21524375 3 18335978696986558455
2334 1 18409731763677159803
23402539 116 18125990800743789518
23419403 2 15601072195872032219
23463225 33 18333723628897933426
23552423 10 18334011666289695402
23559900 14 18342449314605796946
2748010 2 18410580565205353271
53812653 166 18343014506141601016
53812653 8 18191590963186902566
6333449 129 18412261770165780797
7364860 26 18270396088491716610
74978 22 18339645529557842159
7832392 63 18340770321389327306
81228 2 17976545227657023907

> <PUBCHEM_SHAPE_MULTIPOLES>
285.53
5.55
2.56
0.84
0.15
0.64
-0.06
-1.27
-0.26
0.15
0.18
-0.16
-0.2
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
576.118

> <PUBCHEM_SHAPE_VOLUME>
170.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$