4133104
  -OEChem-05211301113D

 41 43  0     1  0  0  0  0  0999 V2000
   -5.2427    1.9359   -0.7449 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3737   -0.2771    1.3281 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -0.1108   -1.2273 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680    4.0623    0.4270 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136   -4.0625    0.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -2.8803   -0.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -1.7576    0.7438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -0.8671   -1.0738 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    0.5803    1.1275 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -1.6975   -1.6394 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1738   -2.7918   -1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909   -2.9388   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346   -0.4349    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -1.8994   -0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544   -1.9179    2.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -0.7121   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    1.8316    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542    0.3913   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -1.6675    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    2.3327    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407    2.5645   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3232    0.5437   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288   -1.5152    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105   -0.4097    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    3.5763    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974    3.8078   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    4.3138   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -1.6764   -2.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442   -2.6417   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322   -3.7556   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134   -1.3939    2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011   -2.9645    2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -1.4604    2.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -0.1278   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673    1.1313   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -2.5475    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    1.7668    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    2.1808   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939   -2.2669    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3824   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432    5.2819   -0.8787 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 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  2  0  0  0  0
  6 14  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  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 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  2  0  0  0  0
 19 36  1  0  0  0  0
 20 25  1  0  0  0  0
 20 37  1  0  0  0  0
 21 26  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4133104

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
60
34
54
50
57
30
31
41
27
43
13
56
49
38
33
7
61
15
46
25
32
66
39
16
35
37
47
62
9
44
52
40
18
10
29
24
42
48
63
14
17
45
53
2
36
8
6
58
23
3
12
5
65
20
19
11
4
22
21
55
28
51
59
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 0.29
11 0.06
12 0.57
13 0.65
14 0.57
15 0.3
16 0.12
17 0.18
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 -0.15
22 0.18
23 -0.15
24 0.18
25 0.19
26 -0.15
27 -0.15
3 -0.37
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.19
40 0.15
41 0.15
5 -0.57
6 -0.57
7 -0.42
8 -0.55
9 -0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
1 8 donor
6 16 18 19 22 23 24 rings
6 17 20 21 25 26 27 rings
6 3 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
003F10F000000001

> <PUBCHEM_MMFF94_ENERGY>
87.9379

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 16964886361890247162
10483366 6 18198086788475617316
10688039 33 18122621648351078186
108634 29 17262712179700071302
12422481 6 18125124283272001456
12633257 1 18189318212396368234
12788726 201 17904496107880280038
13583140 156 18041824182555479855
138480 1 18339080393481716164
13965767 371 17416948591675307362
14363568 33 18411982477249169604
14790565 3 18120934177365935028
14955137 171 18409445904314339050
150020 26 18411408532126937753
151778 21 18267022941357394889
15475509 84 17831009127188012330
15848702 68 18410844473754877524
18785283 64 18410296925891731219
20465049 17 18196108839449095628
20764821 26 17907027174936172757
21860390 5 18271801302658320766
23559900 14 18337679611732204319
23845131 108 17975410536026602979
2637199 183 17979362181053862452
3052486 1 17760930632588777042
3298306 158 18268433606323099109
3610482 184 16526388476107973556
474 4 18200316649079181199
5048184 11 17981325904399515373
5081480 168 17630077921044241797
5252454 2 18128256898925647929
5283268 108 18269274551981243234
7808743 9 17763468713279369988

> <PUBCHEM_SHAPE_MULTIPOLES>
529.28
9.92
5.65
1.42
18.1
3.44
-0.13
0.93
-2.8
-7.17
0.23
-0.4
-0.71
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1114.562

> <PUBCHEM_SHAPE_VOLUME>
302.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$