146149865
  -OEChem-06142410143D

 33 35  0     0  0  0  0  0  0999 V2000
    1.9769   -0.9616    0.7406 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    2.7770   -0.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -0.3159   -2.0471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091   -0.7174   -1.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    0.9543    0.7996 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    0.0327   -0.1287 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187   -2.1184    0.3760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    0.0847   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    1.5024   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199   -0.6196    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    1.6068    0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313   -0.2376   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266    1.5903    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.7213    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1533   -0.9660    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    1.0917   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -1.1383    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909   -0.1959   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6774   -1.5312   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9913   -1.5592    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    2.0004   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840    2.0610   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988   -0.4033    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942   -1.7071    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791    1.1420    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185    2.6619    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541   -0.4523   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2883    0.8402   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578   -0.0287    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    2.0608   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    0.5648   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914   -2.1006   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7346   -2.0854    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 15 20  3  0  0  0  0
 16 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149865

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
86
48
119
27
94
73
116
59
35
17
25
20
110
56
32
42
47
14
53
111
121
104
37
92
12
45
84
33
38
39
49
40
4
16
117
63
6
28
115
93
21
24
72
124
65
8
22
13
90
67
68
55
100
81
30
98
101
46
43
5
78
82
97
10
99
58
114
91
51
122
52
31
80
77
106
95
26
103
96
123
57
108
34
79
113
105
11
70
50
36
19
107
87
109
102
85
112
7
66
41
88
29
23
118
83
75
3
64
15
61
9
74
54
62
71
18
76
89
69
60
2
120

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.16
10 0.09
11 0.3
12 0.2
13 0.62
14 0.12
15 -0.2
16 -0.18
17 0.24
18 -0.3
19 0.08
2 -0.57
20 -0.18
29 0.37
3 -0.21
30 0.15
31 0.15
32 0.15
33 0.18
4 -0.21
5 -0.73
6 0.33
7 -0.57
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 20 hydrophobe
1 5 donor
3 6 7 17 cation
5 1 6 14 16 17 rings
5 6 7 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B611E900000001

> <PUBCHEM_MMFF94_ENERGY>
32.1989

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 14779267496777488509
11046707 91 18129656405645334312
11089746 13 11314314966371421482
117890 112 11600010946740985403
11961588 58 8142084230758210861
12166972 35 17822015285529014254
12236239 1 18272374156838137112
12403259 327 15195278750606677814
12553582 1 18271227370610595078
12592606 108 18343300393099835335
12633257 1 15841546400961908203
12788726 201 17703805729037540704
13167823 11 18271242725619903024
13402501 40 18186805802836970003
13533116 47 18342459295688007873
13551218 46 17774725272843087823
13673619 4 18040999557582402621
13685833 64 18410856568261470291
13782708 43 17821723944880945603
13955234 65 18126281076193535648
14251764 30 18261393390700156099
14341114 176 18410857685095470007
14350574 20 18186521020576496825
14576447 43 18335983078454470298
14713325 29 18265892454826809701
15188451 53 15625643030126806109
15375462 189 18272926133223839996
15537594 2 18273210915605041374
17492 89 18122624955713779674
1813 80 18340779164970064180
19141452 34 16845287271961406599
193927 3 18343587313197869262
19784866 140 18334288751946453649
19784866 240 18409736157713325913
200 152 18336261246306447304
20291156 8 18271516550906438252
20767249 213 8790884086187928833
21267235 1 18341900671283325742
212916 134 14979963588242905101
221357 26 18260545623551978457
22950370 63 18410856559713740053
23503953 91 15626218056636946677
235170 7 16877936088769715534
23522609 53 18123222132108829457
23590187 90 10087646991954043627
2767999 5 7997971267217094143
2838139 119 10735882738333107235
3004659 81 18259702289891757840
33382 64 18334296465734240531
3472631 163 11097867280417476938
34797466 226 16588031233306634919
351380 3 18273492368874741710
46194498 28 17386005113175251380
465052 167 18341338880986892111
5104073 3 18130501951235007288
5207 217 11963392960163313433
54039377 194 18341335496790592134
56633871 153 17989204824414874631
59345606 38 8358257055399596305
59755656 520 10807929349670459200
7226269 152 15482676771440649451
7970288 3 18410853231088478690
8863177 126 18262802998750685739

> <PUBCHEM_SHAPE_MULTIPOLES>
384.67
15.27
2.08
1.08
10.32
0.61
0.32
-10.73
-1.4
-0.86
-0.39
0.95
-0.1
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
800.546

> <PUBCHEM_SHAPE_VOLUME>
220.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
