3081304
  -OEChem-10191916263D

 35 37  0     0  0  0  0  0  0999 V2000
    1.1563    0.1334    2.6866 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6174    0.3451   -1.5278 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5634    1.8949   -0.9153 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3806    0.8957    1.2262 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384   -1.8265   -0.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969    3.3504   -1.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562    1.1067   -2.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446    0.2989   -0.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117    1.5117    0.4171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982    0.2019   -0.7924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982    2.2736    0.1146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875   -0.5410    0.1601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277    1.4218   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796    1.5370    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979   -0.6993   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    0.1139    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722    1.7300    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -0.6031    1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -0.5095   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1447    0.7043    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -2.8562   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864   -1.9557    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185   -1.8622   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.5852    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -4.0807   -1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    1.9802    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429    2.6793    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -3.1202    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056   -2.5260   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -2.5339    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -2.3682   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271   -3.6386    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763   -4.8930   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -3.8453   -2.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -4.4290   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 25  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 24  2  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3081304

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
9
39
30
38
34
7
17
28
27
5
18
19
32
35
40
36
29
4
23
24
26
16
33
31
20
37
6
3
14
13
2
10
11
22
12
25
15
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.71
11 -0.57
12 -0.62
13 0.45
14 0.14
15 0.61
16 0.2
17 -0.11
18 0.18
19 0.18
2 -0.18
20 0.32
21 0.28
22 -0.15
23 -0.15
24 -0.15
26 0.42
27 0.15
3 1.5
30 0.15
31 0.15
32 0.15
4 -0.15
5 -0.43
6 -0.65
7 -0.65
8 0.56
9 -0.76

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 6 acceptor
1 7 acceptor
1 9 donor
3 10 11 13 cation
3 8 11 14 cation
3 8 12 15 cation
5 8 10 11 13 14 rings
6 16 18 19 22 23 24 rings
6 8 12 14 15 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
002F045800000001

> <PUBCHEM_MMFF94_ENERGY>
60.6912

> <PUBCHEM_FEATURE_SELFOVERLAP>
48.688

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17274818026070902325
11552529 35 17916859239876552219
11578080 2 18044907238671637701
12403259 327 17417519246577946787
12553582 1 18187638068650655506
12596599 1 18336528495634386915
12633257 1 17703781475457167611
13583140 156 17822299019859248573
13911987 19 15503817060186263750
15537594 2 18261403238427130590
17349148 13 18130213901000846301
17818456 19 18343587322204827657
1813 80 17822293431579100444
20291156 8 18188769440372421344
20442098 301 18410283701370948330
21033648 29 17985808355750612297
2255824 54 17968947525311436604
235170 7 14273459141150699467
23559900 14 17774457034792157149
238 59 16661190585509285582
463206 1 18261397771197623962
7097593 13 18411133662461495525

> <PUBCHEM_SHAPE_MULTIPOLES>
472.29
9.06
3.63
1.88
2.93
2.48
0.57
2.84
0.37
1.65
-1.57
-1.11
0.3
-2.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
993.942

> <PUBCHEM_SHAPE_VOLUME>
270.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$