9600409
  -OEChem-05062404363D

 39 42  0     0  0  0  0  0  0999 V2000
   -1.2231    5.5987    0.0509 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3691   -0.7972    2.3560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7967   -1.2165   -0.5174 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536   -2.9223    0.0882 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -0.6356   -0.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1973   -2.1902   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812   -0.3640    0.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -0.2095   -0.0975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -1.1452   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423   -0.0299    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4531   -1.6675    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    1.3290    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256   -3.5627   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019   -1.2495   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3480   -4.1194    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    2.0099   -1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034    1.9687    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528    3.3303   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537    3.2891    1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882    0.0834   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    0.5156   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    3.9698    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -0.1354    0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -0.0951   -1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.5380    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290   -0.4975   -1.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475   -0.7190   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -4.0803   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -2.2637   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508   -5.1810    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121    1.5255   -2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    1.4519    2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    3.8483   -2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    3.7748    2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780    1.1149    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030    1.1433   -1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    0.0054    1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    0.0725   -2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927   -0.6344   -2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9600409

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
94
87
13
4
18
17
27
49
50
36
22
29
42
9
82
80
39
58
8
56
23
67
62
28
21
68
64
46
12
37
61
3
84
75
85
53
7
26
88
19
6
38
79
91
52
55
89
33
24
14
93
65
10
43
78
15
2
63
51
44
35
16
72
57
66
20
47
92
34
30
83
45
71
81
74
5
11
76
41
77
25
86
48
59
31
40
73
90
32
69
54
70

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.18
10 0.17
11 0.24
12 0.05
13 -0.18
14 0.47
15 -0.05
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.14
21 0.42
22 0.18
23 -0.15
24 -0.15
25 0.18
26 -0.15
27 0.18
28 0.15
29 0.06
3 -0.18
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
37 0.15
38 0.15
39 0.15
4 -0.16
5 -0.22
6 0.33
7 -0.57
8 -0.51
9 -0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 8 acceptor
3 6 7 11 cation
5 4 6 11 13 15 rings
5 6 7 9 10 11 rings
6 12 16 17 18 19 22 rings
6 20 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00927D9900000001

> <PUBCHEM_MMFF94_ENERGY>
64.4061

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.701

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18339080389946443092
10411042 1 18267025132086017431
10937287 8 17618504277125705557
11014199 57 18410579508886394404
11056379 131 18410297964872883860
11059845 2 17759780569786888800
11434127 23 18129094516512276532
11545043 162 18202281382280258130
12107183 9 17612866003400010130
12166972 35 17749673016494760471
12342043 65 17560263361330149462
12788726 201 18260542312517653595
13009979 54 18260841435282673252
14068700 675 18261110819778655253
14347332 77 18335419079996551526
14713325 29 18342463594965666383
14784336 7 18041268976359424578
14910302 57 18129118748116139911
15021287 119 17095817512554067004
15042514 8 18411703209874839751
15419008 47 18060137665496991064
15876981 60 18261403264128441588
15961568 22 18195244640854230912
16067689 68 17827892077007608178
16990350 14 16827284633490261968
17686467 74 18338514270397010168
17844677 252 18411423912810486532
21033648 29 17203314582183865178
21033650 10 18118431487332176398
21065201 7 18271811173221192486
21796203 349 17758153588619852395
22956985 138 17688864663401733651
2297311 6 18340777017264778711
23522609 53 17678762055125705516
23559900 14 18050280672925056075
3418910 222 18338239388264372000
4409770 3 18261662689644945645
469060 322 18339939159397496289
508706 21 18199738164250851088
6057620 51 18115877480866427022
6700243 42 17913246189007082604
9849439 229 17619624683643023248
9981440 41 17903917751942595137

> <PUBCHEM_SHAPE_MULTIPOLES>
544.29
16.41
5.71
1.32
32.39
6.38
0.33
-14.6
0.92
-12.24
0.17
2.19
0.31
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1157.142

> <PUBCHEM_SHAPE_VOLUME>
309.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$