70616255
  -OEChem-04242402303D

 33 33  0     0  0  0  0  0  0999 V2000
   -0.9132    1.5356   -1.4920 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8174   -0.3760    0.9816 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390   -0.6409    0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -1.5040    0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208    1.0204    0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -0.3961    2.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    0.2534    1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023    0.1352    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    0.6860   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487   -0.5460    1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -1.5580   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    1.5030    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135    0.5556   -1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778   -0.6763    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602   -0.1257   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -2.6803   -1.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    2.8141   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    1.2844    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085   -0.0084    2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -1.7408   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406   -0.6071   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533    1.6491    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679    0.7667   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235   -0.9831    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.9789   -2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0926   -1.2071    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379   -2.7523   -3.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438   -3.6381   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -2.5180   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548    3.2175   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134    3.5505   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227    2.6775   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170   -0.2275   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 33  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70616255

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 0.28
12 0.28
13 -0.15
14 -0.15
15 -0.15
2 1.51
24 0.15
25 0.15
26 0.15
3 -0.55
33 0.15
4 -0.55
5 -0.55
6 -0.7
7 0.42
8 -0.14
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 6 acceptor
6 8 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
043584BF00000001

> <PUBCHEM_MMFF94_ENERGY>
23.8263

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11759241 127 18115582785189075613
12616999 72 18201433722421912130
13533116 47 17561363968427740991
14178342 30 10230595593639730444
14289901 80 18202844357602458953
15375358 24 17676761071920705709
15375462 189 16343698798975554962
15502722 9 18343312465614191806
15635459 17 18259706709123039685
1813 80 17343806793552336166
18186145 218 18113622248793604041
18522851 12 16917350355020402783
19422 9 17346322561871338515
19786989 88 18412544344538107150
20645477 70 18342174449383366303
20671657 53 18196096543052893210
21524375 3 18118405287889531736
21618674 68 18334294283664267141
23114952 82 18410864235052309396
23532345 88 17988650631820024374
23557571 272 17968104161079340817
23559900 14 17023172804164048144
23598291 2 17273720687717534368
3060560 45 18129941312221994536
474 4 14057005992404100435
5262128 65 18338521820242576108
58051976 378 18410288142324895418
633830 44 18409731721254618027
81539 233 18335423529856742948

> <PUBCHEM_SHAPE_MULTIPOLES>
332.09
8.15
2.27
1.89
3.91
0
-0.17
0.12
1.32
-3.98
1.46
-0.57
-0.54
1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
638.392

> <PUBCHEM_SHAPE_VOLUME>
203.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$