9886034
  -OEChem-05082402323D

 38 40  0     1  0  0  0  0  0999 V2000
    5.4400    0.1447    2.4358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0942   -0.2377   -0.3199 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868    1.3056   -1.2986 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899   -0.0550   -0.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4264    1.9584    0.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621   -0.0262   -0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425   -1.7446    1.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -3.2933   -0.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464   -1.6031   -1.7552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539   -0.6101    0.2443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7620    0.6554    0.9838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7732    0.6634   -0.1300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7799   -1.0596   -0.4302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3269    1.0308    0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991    0.2158   -0.4849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1967    0.7934    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395   -2.1666    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    1.1441   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    0.8004   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    0.6447    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119    0.6388   -1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    0.3234    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    0.3175   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120    0.1597   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135   -1.3962    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845    0.7566    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457    2.1074    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240    0.7998    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222    0.7860   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082   -2.4506   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -1.8649   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176    1.7662    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296    1.7411   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3728    2.0669    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244   -2.4518    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    0.7708    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198    0.7569   -2.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088    0.1932   -2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  1  0  0  0  0
  5 34  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  8 17  2  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9886034

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 -0.19
11 -0.19
12 0.23
13 0.43
14 0.09
15 0.28
16 0.72
17 0.66
18 0.42
19 -0.14
2 -0.18
20 -0.15
21 -0.15
22 0.18
23 -0.15
24 0.18
25 0.1
26 0.1
3 -0.23
30 0.36
31 0.36
34 0.5
35 0.5
36 0.15
37 0.15
38 0.15
4 -0.56
5 -0.65
6 -0.57
7 -0.65
8 -0.57
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
1 9 donor
3 5 6 16 anion
3 7 8 17 anion
6 10 11 12 13 14 15 rings
6 19 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0096D95200000001

> <PUBCHEM_MMFF94_ENERGY>
63.9184

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.935

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17346612867622433064
11045515 52 14045742603879234691
11089746 13 16845853477959012540
11315181 36 17489595584454592784
11646440 116 18060431222116627945
11796584 16 18341057380826271598
12236239 1 17967538995265855028
12346177 29 18271241733028848870
12507557 5 15195286452295357834
12553582 1 17894620475233845428
12592029 89 17894912897570439163
12616971 3 16660638601271768750
12633257 1 18261110803015504508
12788726 201 18114461154918373760
128620 24 8790890670536453816
13533116 47 17988363650980557598
13914758 101 15769224847203762866
14341114 176 15357701876943006756
14466204 15 18336264522966399137
15042514 8 18190185770663986307
15375358 24 17917993901758979532
15537594 2 17167859777721930810
19489759 90 17917714590902726944
200 152 13470692524888693605
20554085 129 18200301135678329649
20681677 155 18260271884502412496
21033648 29 18343011168963308657
21033650 10 9078292114259010270
212916 134 18342451538971406706
21424621 283 17417542315385506985
23402539 116 17917990577317545245
23559900 14 18272936068169192816
23622692 88 18040435503395066532
3004659 81 17967535671214290980
351380 180 17132113546010754224
3545911 37 18059859458789691684
4015057 19 17202750618069951504
404807 14 15690721743915620590
4073 2 18341331210702783266
4325135 7 11458430137457175770
5104073 3 18115028631366093664
5283173 99 16773240586956236121
5385378 56 18266751181733676123
54039377 194 16443615780980203658
559249 180 18334859432931055078
59755656 215 18201727210986795518
59755656 520 18409727365794179375
7226269 152 18272651233805539368

> <PUBCHEM_SHAPE_MULTIPOLES>
456.05
14.83
1.84
1.56
9.33
1.51
-0.34
-3.94
-1.33
-2.16
-0.13
1.89
0.01
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
970.603

> <PUBCHEM_SHAPE_VOLUME>
257.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$