2209655
  -OEChem-05251323023D

 54 59  0     0  0  0  0  0  0999 V2000
   -2.3464   -4.3158   -0.8036 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870    0.7324    1.0400 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415   -3.0035    0.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    1.5079   -2.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    0.3539   -0.3842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172    0.9976   -0.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183    0.4925    1.9197 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    1.6907   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946   -0.6152   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801    2.2629   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227    1.2193   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    0.0620   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737   -1.3103    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    1.3158   -1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    2.4299    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    1.1302   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    3.6398   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622   -2.0292    1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2830    0.9568   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272    1.2487   -1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093    0.7169    1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528    3.7938    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347    4.3916    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078    0.6388    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3194    1.1574   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8298    0.5136    1.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6262    1.0276   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8790    0.7116    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373   -3.3096    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   -3.2143    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933   -3.7125   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -3.5261    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -4.0243   -1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -3.9310   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538   -0.1087   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054   -1.3490   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.9277   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636   -0.5799    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955   -2.0363    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    1.5654   -2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8159    1.9742    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    4.1213   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539   -1.2920    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461   -2.5408    2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507    4.3965    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931    5.4539    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288    1.4028   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0384    0.2683    2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4610    1.1758   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9059    0.6177    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087   -2.9315    2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -3.7851   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -3.4539    1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -4.3377   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 29  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 21  2  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  2  0  0  0  0
 14 40  1  0  0  0  0
 15 22  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 51  1  0  0  0  0
 31 33  2  0  0  0  0
 31 52  1  0  0  0  0
 32 34  2  0  0  0  0
 32 53  1  0  0  0  0
 33 34  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2209655

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
230
173
38
210
55
202
246
54
188
49
16
101
189
134
52
167
122
247
132
199
43
203
164
14
242
160
152
244
78
166
213
165
33
96
95
80
174
47
212
140
106
197
159
29
232
20
17
185
60
72
186
82
105
145
86
58
153
97
241
184
44
169
198
21
194
209
66
73
23
191
220
45
196
216
87
32
22
222
154
161
120
170
147
146
77
178
177
126
89
229
118
46
85
35
235
6
114
57
119
65
64
162
204
37
137
3
109
8
128
91
183
224
141
155
25
117
171
226
127
24
143
1
233
51
62
163
240
34
104
13
236
150
9
41
231
192
83
219
39
11
139
108
74
31
115
36
182
99
81
138
53
180
28
4
206
156
243
142
15
124
207
234
111
88
172
176
50
123
245
94
211
5
70
110
92
113
237
7
187
90
68
248
151
93
103
76
218
249
217
225
75
227
144
69
48
67
98
133
168
100
201
149
175
26
250
79
112
215
30
12
40
116
19
214
10
221
135
27
59
190
125
205
61
200
238
193
121
56
107
239
102
148
136
179
130
42
84
71
63
18
131
129
228
181
208
223
158
157
195

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.18
11 -0.05
12 -0.3
14 -0.1
15 -0.15
16 0.12
17 -0.15
18 0.28
19 -0.15
2 -0.16
20 0.56
21 0.24
22 -0.15
23 -0.15
24 0.23
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.08
3 -0.36
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.18
37 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.05
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 0.29
7 -0.57
8 -0.15
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 cation
5 2 6 16 20 21 rings
5 5 8 10 11 12 rings
5 6 7 19 21 24 rings
6 19 24 25 26 27 28 rings
6 29 30 31 32 33 34 rings
6 8 10 15 17 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
0021B77700000002

> <PUBCHEM_MMFF94_ENERGY>
84.0006

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.128

> <PUBCHEM_SHAPE_FINGERPRINT>
10816530 23 18122343742513654120
1100329 8 18410567401879332898
11763715 3 16842445996908821953
12156800 1 17839431708089050506
12422481 6 18260551142928365331
12788726 201 17474104779578391730
13111901 51 18266446780332289831
13402501 40 17895200943615159739
13533116 47 18408045095702681881
1361 2 18339079293838544603
140371 6 16966876447723498438
14725015 67 17750507373715458938
15001296 14 18410852170616268983
15297060 5 17917986166001679730
15775530 1 17609204655138395461
15927050 60 18267584792125878862
16067690 210 16486978379741710699
16112460 7 18339635745991340726
17138139 8 17772162436341511063
19319366 153 18131067147355947333
20511986 3 17704062989484709525
21197605 99 18335993064053805171
21716022 299 14619124612019643734
21796203 349 18264499373699386770
23559900 14 17603591794254537501
3178227 256 18408323264255739688
394071 54 18267033756459190371
4093350 32 18334856062083315521
50150288 127 17559687320231980599
5309563 4 17977945687870304574
6287921 2 17770504136061766615
653340 110 17907856554732315330
86090 222 17970373467338506619
9777508 108 17979634864348569168

> <PUBCHEM_SHAPE_MULTIPOLES>
678.74
12.91
6.28
1.58
15.33
5.65
-0.02
-10.01
3.37
-6.17
-0.63
1.08
0.17
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1506.155

> <PUBCHEM_SHAPE_VOLUME>
368.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$