72147
  -OEChem-05062417103D

 45 48  0     1  0  0  0  0  0999 V2000
    5.6936   -1.7779   -2.5229 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8189   -3.1684   -2.1333 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -1.2100   -1.7080 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189   -2.1074    3.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035    2.8787    1.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349    1.1922    2.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    0.3459   -1.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -0.8364    0.2887 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6050   -1.5276    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -1.3495    2.0085 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7185    0.6327    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816   -1.1317   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663   -1.8066    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    1.1011   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    1.5370    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    2.5228   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020   -1.3430    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    3.3410    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -1.1818    0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -2.8427    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105   -1.5869    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229   -1.5437   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267    3.0495   -1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    4.6967    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0169   -1.6047   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411   -3.2656   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    4.4050   -1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -2.6464   -0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    5.2278   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -1.3086   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -1.1596    2.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -2.5962    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -0.2976    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372   -1.3345    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -1.7769    3.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659   -0.3703    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   -3.3716    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6663   -1.7837    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283    2.4243   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207    5.3443    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9844   -1.1130   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -4.0829   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    4.8202   -2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    2.0147    2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745    6.2826   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 35  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 44  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  2  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  2  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 24  2  0  0  0  0
 19 25  1  0  0  0  0
 19 36  1  0  0  0  0
 20 26  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 23 27  1  0  0  0  0
 23 39  1  0  0  0  0
 24 29  1  0  0  0  0
 24 40  1  0  0  0  0
 25 28  2  0  0  0  0
 25 41  1  0  0  0  0
 26 28  1  0  0  0  0
 26 42  1  0  0  0  0
 27 29  2  0  0  0  0
 27 43  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72147

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
51
65
27
70
76
60
42
19
77
41
31
59
69
74
39
18
62
67
52
80
57
78
43
44
54
22
13
38
10
40
68
48
58
64
26
25
12
45
30
75
73
72
34
56
9
28
79
14
71
35
21
8
53
61
24
5
55
2
66
36
49
37
46
32
23
15
17
6
33
47
20
3
11
29
7
4
50
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.12
10 0.42
11 -0.12
12 -0.14
13 -0.14
14 0.47
15 0.15
16 0.09
17 -0.15
18 0.08
19 -0.15
2 -0.18
20 -0.15
21 -0.15
22 0.16
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.18
29 -0.15
3 -0.08
34 0.15
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.68
40 0.15
41 0.15
42 0.15
43 0.15
44 0.45
45 0.15
5 -0.16
6 -0.53
7 -0.57
8 0.32

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 donor
1 7 acceptor
5 3 12 17 21 22 rings
6 13 19 20 25 26 28 rings
6 16 18 23 24 27 29 rings
6 5 11 14 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000119D300000001

> <PUBCHEM_MMFF94_ENERGY>
69.2234

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.7

> <PUBCHEM_SHAPE_FINGERPRINT>
11069576 57 17339266136783956431
11477941 20 17978550596039392540
12160290 23 17977134299944281538
12788726 201 18261120625511115186
12977781 61 17628339495152835982
13134695 92 18264210390312863535
133893 2 17693967457868924475
13681431 1 18049741885840008922
13899415 180 18339913921964215470
14114206 34 18040151808120892503
14556957 393 18044973192789815630
14955137 171 18264227918823589019
15420108 30 16754346931337385856
15463212 79 17679873609145556940
15775530 1 18200016379542231920
1813 80 18271529796501657574
21033648 29 14498280849786292095
21033650 10 18117012004846657902
21304303 282 17823141133811891962
21344244 181 17481429274934075671
21860390 5 17903901598237544727
22620623 9 18340212869205372966
23419403 2 17559650954390172394
23559900 14 17763171845361020347
23929065 36 18265596737901199098
24893989 43 16904612470296119397
26353 1 18267041585762609974
340366 18 18272094954579971743
3552219 110 15004238661769592938
4066623 53 18189878950573299973
437795 70 18341041948591636911
4409770 3 18125164835736128542
484985 159 17342399392846594750
5080951 261 18127976296028031578
5081480 168 18265626566096050863
5171179 24 18270953639491983656

> <PUBCHEM_SHAPE_MULTIPOLES>
580.92
7.76
6.69
2.29
9.05
9.01
0.43
-9.06
-5.71
-8.49
-1.85
0.47
-1.22
0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1248.228

> <PUBCHEM_SHAPE_VOLUME>
322.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$