28818988
  -OEChem-06202408573D

 38 39  0     0  0  0  0  0  0999 V2000
   -5.2095   -3.0947    0.3885 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6642    0.8600   -1.2860 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -2.6496    1.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.4384   -2.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588    1.9693   -1.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653    1.8254    0.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235   -0.0809   -0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876   -0.4953   -0.3803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794    2.0249    0.9269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172   -0.3226   -0.3262 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798   -0.2568    1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330   -1.7599   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    1.2013   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -1.4665    1.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708   -2.9064    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    2.0360    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    0.6696   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    1.1956    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    2.7844    2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    0.9455    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433   -0.7485   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3788   -2.1691   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -0.1345    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901    0.6357    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   -1.9659   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267   -1.6760   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840   -1.6002    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781   -1.3389    2.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -3.8358   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627   -3.0627   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    2.6336    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480   -0.0181   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5749    3.5860    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779    2.1144    2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761    3.2145    2.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055   -0.9866   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823   -2.1833   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153   -2.6442   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 22  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28818988

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
152
82
81
190
159
51
40
187
61
116
132
111
162
140
142
103
166
123
91
138
135
26
105
76
125
186
46
107
129
134
158
181
126
153
42
128
188
90
92
58
178
145
112
41
171
85
35
84
117
10
8
67
175
80
101
155
75
83
113
55
148
131
5
48
53
165
30
97
21
122
191
114
156
137
14
38
52
150
68
98
136
174
104
77
4
64
160
22
57
182
62
31
154
196
47
66
79
16
69
43
180
72
63
106
184
59
144
86
170
127
108
192
194
9
163
169
39
167
95
36
11
110
151
13
44
89
130
173
37
143
94
176
2
149
3
139
88
28
146
25
121
24
32
119
168
185
49
70
179
50
189
172
195
102
109
78
87
147
100
193
45
164
74
118
96
29
99
33
157
161
12
133
15
65
20
18
71
93
141
54
17
73
6
34
115
120
183
23
124
56
27
19
177
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.29
10 -0.49
11 0.36
12 0.36
13 -0.06
14 0.28
15 0.28
16 -0.3
17 -0.15
18 -0.24
19 0.26
2 1.5
20 0.71
21 0.57
22 0.35
3 -0.56
31 0.15
32 0.15
36 0.37
4 -0.65
5 -0.65
6 -0.57
7 -0.57
8 -0.85
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 cation
5 9 13 16 17 18 rings
6 3 8 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
01B7BE2C00000001

> <PUBCHEM_MMFF94_ENERGY>
39.8539

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.694

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18265618667783465166
10730089 43 11959465504339169739
10764073 3 11134315932697684998
11315621 136 18334304179675339486
11578080 2 18190160335562321588
11796584 16 18409731755450839199
12160290 23 17272579317645343081
12410352 35 18408879616548778007
12549972 3 15695479390963419616
12553582 1 17917429886548213279
12788726 201 18130240306127498425
12824470 246 18409448072586748321
12892183 10 17772732898208154122
13083527 12 18041549270620918340
13257819 101 14347229891107596494
13583140 156 18127948902299447044
14178342 30 17912647908404581312
14251751 18 18187632605468371435
14251757 17 17241051002175551891
14252887 29 17203338839526240949
14480069 147 17894919550955478547
14848178 5 18262503845488117843
14957384 54 9079111154977627866
15099037 8 18337112250461994456
15342816 4 18411146865127692933
15537594 2 18267323056750574447
15842332 3 18193017944723249836
18186145 218 14057009295165775589
20281475 54 18410012139484835301
20626108 58 18187353325072054752
20645477 70 16950862331326749512
20775530 9 18047463431328299402
21033648 29 15339123407878482027
21054139 6 18263371446298675652
21069387 34 17749112149426332312
21250096 35 18343577443611150671
21315759 227 18188482605467078931
21421861 104 18341617044068927505
235170 7 17096076021871589295
23557571 272 17703230598524660204
23559900 14 17701834188972591908
239999 70 17986683760089679564
25222932 49 18055353797510058439
3004659 81 18334577927820858983
312425 83 17022614299934646207
33382 64 18115595979887959899
404807 78 17029104905693974147
439807 62 17968093200993604539
463206 1 18338793528611907635
49207404 50 16343131408125922912
5104073 3 18059016202644695689
633830 44 15791734075133883477
6433294 58 18264488566987189227
6823239 73 17845952752908482358
7808743 9 7997384127733483870
88748 71 18333452015261612683
9841814 1 18059576961553093137

> <PUBCHEM_SHAPE_MULTIPOLES>
414.18
10.13
3.57
1.63
10.89
1.4
-0.13
8.69
0.37
0.5
1.44
-1.7
-0.35
-1.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
836.156

> <PUBCHEM_SHAPE_VOLUME>
244.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
