9668555
  -OEChem-04242410423D

 23 24  0     0  0  0  0  0  0999 V2000
   -2.5265    2.8600    0.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376   -1.6099    0.0018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    1.1216    0.0005 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    0.8997   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955   -1.0390   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523    0.1259   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314    0.3114   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414    1.1408    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    0.1479   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982    0.5460    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -1.1870   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050   -0.8404    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565    0.8008   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340   -1.5812   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246   -1.4324    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -0.2640    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7957    1.1605    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    1.9119   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692   -1.9660   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    1.9080   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -2.6669   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   -2.4160    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7298   -0.1578    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  2  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9668555

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
21
18
14
17
24
26
5
20
4
28
22
19
6
23
27
3
13
12
2
15
9
16
10
11
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 0.47
14 0.16
15 -0.15
16 -0.11
17 0.15
18 0.4
19 0.15
2 -0.18
20 0.06
21 0.15
22 0.15
23 0.15
3 -0.08
4 -0.46
5 -0.62
6 -0.49
7 0.41
8 0.18
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
009387CB00000001

> <PUBCHEM_MMFF94_ENERGY>
34.6273

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.378

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18335423474185815332
10616163 171 18411419492661826766
10680689 15 18261399914106697344
10912923 1 18040718031113745672
10968037 39 18335140929129141367
12107183 9 17688024215700820240
12236239 1 17967532376161959188
12916754 54 18410576197286949177
13073987 5 18411417281090766504
13167823 11 18409165489766951194
13288520 33 18411419527421946119
13551218 46 18342742901243018159
13675066 3 17989199318519371372
13862211 1 18341331201912765351
14251718 22 18334857238355344812
14251764 18 18202008755025815587
14508225 48 18336815481856173925
15042514 8 18338801246979322615
15196674 1 18410573959708941838
17804303 29 18342176678492355417
17834072 33 18408887360622401340
17844677 252 18412269428340902632
1986462 14 18336265656499453676
200 152 18273213109921664707
20645477 70 18412265009035774542
21267235 1 18409738373547243922
21426921 1 18409729517820844101
22485316 2 18409165494119706890
2297311 6 18342748419974851900
2306618 200 18202007586415150153
23402539 116 18413102866876164293
23557571 272 18342746191345956172
23559900 14 18340196479246362961
239999 70 18272656740913416366
3004659 81 18333450928961459946
34797466 226 17845946233696908676
42 15 18411420605121081814
4214541 1 18410855417505919716
5104073 3 18342453704136058424
542803 24 13254795750532364370
559249 180 18263358101508544162
573450 72 18262511499103632032
7495541 125 17917988412695966440
77779 3 18410575063737018028
9709674 26 18410863135594000574

> <PUBCHEM_SHAPE_MULTIPOLES>
321.92
13.41
2.13
0.61
7.45
0.94
0
-4.75
0.01
-1.94
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.096

> <PUBCHEM_SHAPE_VOLUME>
189.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$