38779
  -OEChem-10201909243D

 33 33  0     1  0  0  0  0  0999 V2000
   -5.8775   -0.7625   -0.7999 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007    2.4512    1.8018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    1.1171    0.3216 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    0.2030   -0.4445 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1585    0.8798    0.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -1.3455    0.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    0.3312   -1.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486    0.2296   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788    0.8011    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504    0.0589   -0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615    0.5236    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -1.6540    1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    1.1723    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247   -0.5057   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -3.1568    1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231    0.7885    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428   -0.8894   -1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920   -0.2424   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    0.3125   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691   -0.8298   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550    1.8634   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6577    0.7249    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277    0.1397   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6973    0.4799   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303   -1.0025   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -1.2728    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -1.1846    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -1.0407   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -3.4308    2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113   -3.5578    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687   -3.6381    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6409    1.2938    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359   -1.6939   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  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
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38779

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
51
230
137
240
20
172
158
89
130
96
226
31
216
133
193
214
215
227
34
164
242
178
177
218
197
220
217
201
154
187
74
165
122
24
140
118
239
209
92
152
79
171
196
110
139
160
32
200
241
8
141
155
12
131
249
136
231
234
16
35
124
132
107
153
170
80
213
29
212
143
86
48
176
251
148
46
235
93
192
202
84
4
228
108
83
62
198
208
105
147
121
112
203
166
3
82
157
134
163
194
159
81
180
248
91
117
94
237
199
63
103
189
19
99
224
191
156
13
151
246
61
190
38
76
206
138
123
188
100
116
50
247
98
222
115
25
150
127
183
142
135
23
210
28
161
223
113
128
181
229
40
11
64
162
219
207
106
238
129
174
14
179
185
149
75
167
72
244
146
18
71
125
182
60
243
145
49
109
15
37
42
225
59
56
7
9
58
101
65
205
57
53
111
169
33
221
67
47
69
233
10
211
39
168
66
245
236
36
114
144
30
73
232
204
126
70
104
119
6
90
17
195
22
43
102
2
5
77
68
21
55
88
78
120
52
175
173
54
87
184
85
186
250
27
97
26
41
95
44

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.11
11 0.08
12 0.28
13 0.18
14 -0.15
16 -0.15
17 -0.15
18 0.11
2 -0.18
28 0.15
3 -0.48
32 0.15
33 0.15
4 1.49
5 -0.35
6 -0.55
7 -0.7
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 10 hydrophobe
1 7 acceptor
6 11 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000977B00000001

> <PUBCHEM_MMFF94_ENERGY>
21.4789

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18335135401611869849
11578080 2 17825380778483352588
12107183 9 17481156604998900858
12236239 1 18411417301980098885
12788726 201 18131066001227134899
13288520 33 17847062207643926437
14251764 18 18413106165906841452
200 152 18409725175671724269
204376 136 17894634772858226970
21054139 6 18261386810520537175
21267235 1 18059296560597482405
2297311 6 17489593376134793553
23402539 116 17989485233949324293
23419403 2 17197985484977927122
23557571 272 17418099814556177337
23559900 14 17489862735288324201
23598291 2 18196370316799574107
266924 1 18340483361871209769
474 4 18261115188098128328
57003041 33 17749104491552417276
59755656 215 18344146986191698422
59755656 520 18261668263705971959
7495541 125 14907609177040640988

> <PUBCHEM_SHAPE_MULTIPOLES>
368.33
12.45
2.16
1.48
11.17
0.73
-0.32
-0.68
4.04
-0.42
-1.8
-0.19
0.35
-1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
682.366

> <PUBCHEM_SHAPE_VOLUME>
237.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$