114811
  -OEChem-10091913233D

 35 35  0     1  0  0  0  0  0999 V2000
    5.9842    1.8829   -0.1496 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4075   -0.8885    0.6702 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744    0.2284    0.4057 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -2.6029   -0.2212 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    1.3136   -1.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4476    1.5384    0.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9681   -0.2473   -0.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    0.5522    1.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -0.1795   -0.3594 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016   -0.2627    0.0801 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6579    0.0392   -1.1023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8052    0.0865   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -1.6334    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008   -0.7426   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    0.9586    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    0.1742   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -0.6984   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693    1.0027    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994    0.2272    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3351   -0.9800    1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    0.2314   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    0.4989    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -0.7002   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -1.7448    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -1.8186    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -0.5010   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -1.4277   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237    1.6190    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453   -1.3571   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    1.6868    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    1.2920   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546   -1.9598    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -0.6951    2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3779   -0.9928    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -0.0854   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
114811

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
39
41
11
40
8
4
19
34
29
15
27
22
18
25
44
20
32
26
3
17
6
21
7
38
9
12
14
37
46
31
42
2
36
28
33
5
30
43
45
16
13
23
35
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.29
10 0.3
11 0.42
12 -0.14
13 0.34
14 -0.15
15 -0.15
16 -0.01
17 -0.15
18 -0.15
19 0.57
2 -0.29
20 0.11
21 0.64
26 0.37
27 0.15
28 0.15
29 0.15
3 1.2
30 0.15
31 0.4
4 -0.34
5 -0.68
6 -0.65
7 -0.65
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
6 12 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001C07B00000001

> <PUBCHEM_MMFF94_ENERGY>
34.9388

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.544

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 17822294642949808032
11089746 13 17489296482278075393
11796584 16 13623530156046094441
12236239 1 18412825789328818580
12507560 40 18267585706579431517
12516196 113 16370724842241789492
12596602 18 18259988188347537600
12616971 3 18341043090905179212
12670543 26 12463301292860454840
12916748 109 16128657444850121960
13288520 33 13839983300818751455
13583140 156 18409726266941635373
14251752 14 11527679548099918810
14251764 18 18343299267707127330
14341114 176 18202288000397502240
14341114 328 18273494589483473448
14955137 171 18187370943275926908
15183329 4 15841559569658659440
17834072 8 14620518947861928948
19784866 170 17632863022957850679
200 152 13767926814935094285
20281389 69 17703787024528488216
20645477 56 17561084696204575269
22079108 93 18336825385723086744
22224240 67 18186799209855948354
23035841 295 17676204659028672658
23198884 109 12535350091058490257
23402539 116 17060330829842788693
23557571 272 14924219383200770535
23559900 14 17458909357200445261
26918003 58 17894914036090128497
3009799 131 10159699084123313934
347723 3 13614522948565097102
3545911 37 17418657266930036028
465052 167 17530684303872377034
5104073 3 17417237862075539994
542803 24 18412825793903393044
59682541 35 18339087102822149859
59755656 215 17632585920447758302
59755656 520 18410851070804194918
633830 44 17774425196763684436
7495541 125 15574720226326690028

> <PUBCHEM_SHAPE_MULTIPOLES>
404.03
15.52
1.58
1.34
4.96
0.32
-0.02
-1.89
-4.86
1.06
-0.1
-0.81
0.03
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
796.425

> <PUBCHEM_SHAPE_VOLUME>
245.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$