20801209
  -OEChem-05072417573D

 58 62  0     0  0  0  0  0  0999 V2000
   -3.4956    6.4945   -1.1082 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    5.1130   -0.6476 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -1.3624    2.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1614   -2.0687   -0.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012    3.5113   -0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506   -2.8739   -0.2002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642   -2.4626    0.9006 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263   -0.5079    0.6539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9138   -1.3863   -2.4622 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467    2.6712    0.3279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -2.7564    1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862   -1.6214    1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -4.0766    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372   -1.5817    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -3.9547   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124   -2.8045   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -1.7661    1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -1.5742    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109   -0.6280   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160   -2.0597   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022   -2.4004   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668   -1.8143   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    0.5882    1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883    0.2139   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391   -2.1803   -2.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    1.6914    1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400   -0.1693   -1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207   -1.3475   -2.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826    1.8584    1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    3.0167    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106    3.6584    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    3.2467    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    4.1373    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    5.1958   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870   -2.8564    2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -1.7606    2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -0.6534    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -4.8681    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6479   -4.3878    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922   -0.7868    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881   -1.2969   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -3.7995   -0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -4.9112   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265   -2.7297   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882   -3.8052   -1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5791   -2.3397   -2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -3.3319   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350    0.2390    2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234    0.9535    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715    1.1338   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799   -3.0959   -2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7754   -0.8507   -2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3733   -1.3983   -3.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7863    0.4625   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967   -1.6247   -3.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260    1.2243    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157    2.3526    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294    4.0024    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 31  1  0  0  0  0
  2 34  1  0  0  0  0
  3 17  2  0  0  0  0
  4 20  2  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 44  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  9 20  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 24  2  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  1  0  0  0  0
 24 50  1  0  0  0  0
 25 28  1  0  0  0  0
 25 51  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  2  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 33 34  2  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20801209

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
33
225
42
27
210
84
50
83
134
113
215
127
161
182
228
151
212
119
114
120
103
100
221
20
205
224
164
190
63
128
47
75
156
200
183
122
82
73
143
148
70
26
10
140
99
198
67
78
160
223
111
12
176
136
66
88
192
166
162
186
191
118
216
52
90
206
165
11
152
117
102
8
159
180
89
172
177
138
204
4
133
158
81
195
97
131
98
53
49
121
107
168
163
59
129
41
68
96
55
116
149
110
213
95
38
226
194
203
169
209
112
167
23
69
150
188
58
48
144
29
141
85
37
60
87
93
21
40
46
22
147
109
92
185
35
86
104
154
201
171
28
184
126
72
65
24
76
174
135
145
16
51
14
44
208
30
202
101
106
54
214
79
220
105
5
115
197
155
193
189
199
32
57
218
18
36
39
211
187
139
80
77
179
61
132
71
45
123
207
153
91
62
43
137
130
74
227
142
108
196
31
3
181
222
217
6
175
19
146
125
15
178
9
157
219
7
170
173
25
56
94
2
13
124
17
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.12
10 -0.41
11 0.3
14 0.27
15 0.27
16 0.33
17 0.71
18 -0.24
19 -0.15
2 -0.08
20 0.57
21 -0.15
23 0.44
24 -0.15
25 -0.15
26 0.11
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.14
31 0.04
32 -0.15
33 -0.15
34 0.16
4 -0.57
44 0.37
47 0.15
5 -0.02
50 0.15
51 0.15
52 0.37
53 0.37
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.81
7 -0.73
8 0.05
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 7 donor
1 8 cation
1 9 donor
5 2 31 32 33 34 rings
5 5 10 26 29 30 rings
5 8 18 19 21 22 rings
6 19 22 24 25 27 28 rings
6 6 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
4

> <PUBCHEM_CONFORMER_ID>
013D66B900000001

> <PUBCHEM_MMFF94_ENERGY>
47.2842

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.989

> <PUBCHEM_SHAPE_FINGERPRINT>
10556698 54 17468980837009202943
10815517 723 18270979976642652921
11093857 51 17185860706565320873
11285246 1 18340188736137681573
12788726 201 18335133176966684923
13150687 139 17541962892540088550
13165053 182 17461187575326483428
14040222 75 17903611301419834864
14114211 80 17551809018676576145
14289585 56 18273498978745469614
14537116 161 18337935862819510823
14681490 219 18339640143906093541
15081414 286 17905336469485818537
15082195 135 17550088708471045015
15264996 19 18264775350938974501
15484559 13 17104262684519461752
16988056 13 18122623022460928029
20567600 299 17692521630643842977
20775438 99 17984122774686786990
21304303 94 17549263632067089054
21344244 181 17552937126042965118
21857420 4 18264484168898246860
21860390 5 18051686943178886790
23559900 14 17986953144575845851
376196 1 16964903395308030091
4066623 53 18410287043013786324
4173938 77 18197216078029564255
4353968 344 18195272056389416844
437795 70 18342741801873269551
46194498 28 17907302409172726930
5081480 168 18053692405175159630
6608658 132 18409449151145857195

> <PUBCHEM_SHAPE_MULTIPOLES>
662.91
11.8
8.93
2.01
4.16
8.5
-0.3
-3.11
-10.06
-17.28
-1.3
0.69
-1.34
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1424.188

> <PUBCHEM_SHAPE_VOLUME>
369.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$